OLEX2: a complete structure solution, refinement and analysis program
2009/01/23 by Oleg V. Dolomanov, Luc J. Bourhis, Richard J. Gildea +2 · 31,967 citations
Chemistry · Materials Science · #Computational science #Computer science #Crystal Structures and Properties #Crystallography and molecular interactions #Data mining #Database #Graphical user interface #Interface (matter) #Operating system #Process (computing) #Programming language #Software #Software engineering #Visualization #Workflow #X-ray Diffraction in Crystallography
paper · doi:10.1107/s0021889808042726
published in Journal of Applied Crystallography 42(2), 339-341 (Wiley)
openalex publication_date 2009/01/23 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
Abstract
New software, OLEX2 , has been developed for the determination, visualization and analysis of molecular crystal structures. The software has a portable mouse-driven workflow-oriented and fully comprehensive graphical user interface for structure solution, refinement and report generation, as well as novel tools for structure analysis. OLEX2 seamlessly links all aspects of the structure solution, refinement and publication process and presents them in a single workflow-driven package, with the ultimate goal of producing an application which will be useful to both chemists and crystallographers.
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- Isothiourea‐Catalysed Acylative Kinetic and Dynamic Kinetic Resolution of Planar Chiral Paracyclophanols
- Evolution of water structures in metal-organic frameworks for improved atmospheric water harvesting
- Atomically Precise [Cu 23 H 4 (SC 7 H 7 ) 18 (PPh 3 ) 6 ] Nanocluster: Structural Integration of Johnson Solids through a Cu(0) Center and Electrocatalytic Functionality
- Synthesis and Structures of Copper and Thallium(I) Coordination Compounds [Cu2[B10H10]]n and Tl2[B10H10] with the closo-Decaborate Anion
- Synthesis and Physicochemical Study of Heteroligand Cobalt(II) Complexes based on Fluorinated β-Diketonates and N,N,N',N'-tetramethylethylenediamine
- Crystal Structure and 35Cl NQR Spectroscopy in Сhlorinated closo-Dodecaborate Clusters [(Me2CO)Ag(μ-Me2CO)2Ag(Me2CO)][μ-B12Cl12]n and [DMFAg(μ-DMF)2AgDMF][μ-B12Cl12]n
- Interplay of magnetic ordering and charge transport in a distorted ScAl3C3-type GdZn3As3
- Macrocyclic Chelators for Aqueous Lanthanide Separations via Precipitation: Toward Sustainable Recycling of Rare-Earths from NdFeB Magnets
- Neutral Silylyne Complex of Molybdenum: Synthesis, Properties, and Access to Silaiminoacyl Complexes via [2+3] Cycloaddition
- Crystal Structure of Two Bismuth(III) Bromide Complexes with Protonated L-Phenylalanine and L-Ornithine
- Complexation of Copper(II) and Cobalt(III) with (5-ethoxy-1-methylbenzimidazol-2-yl)-(4-methoxyphenyl)Methanol: Synthesis, Structure, and Biological Properties
- The origin of synthons and supramolecular motifs: beyond atoms and functional groups
- Comparison of Lithium Diffusion in Isostructural Ta12MoO33 and Nb12MoO33: Experimental and Computational Insights from Single Crystals
- Anti-inflammatory polyketides from Santalum album derived endophytic fungus Hypomontagnella sp. TX-09
- C–H···π interactions disrupt electrostatic interactions between non-aqueous electrolytes to increase solubility
- β-LaTeBO 5 and RETeBO 5 (RE = Y, Gd, Tb): explorations of new optical materials in the RE( iii )–Te( iv )–B–O system
- Syntheses, Structures, and Properties of Two New Zn(II) Coordination Polymers Containing Flexible Aliphatic 1,3,5-Pentanetricarboxylic Acid
- Silver(I) Complexes Based on 2-Quinoline or 2-Quinoxaline Derivatives of Amino Acid Esters as New Antiviral Drugs
- Regiospecific formation of the nitromethyl-substituted 3-phenyl-4,5-dihydroisoxazole via [3 + 2] cycloaddition
- Regioselective synthesis, antibacterial, and antioxidant activities of ester-linked 1,4-disubstituted 1,2,3-triazoles
- Frustrated vacancy ordering creates novel quantum properties in Kutinaite, Ag6Cu14.4As7
- Observation of Coherent Ferrons
- Triplon Bose-Einstein condensation and proximate magnetism in dimerized antiferromagnets
- An Asymmetric Variant of the Bischler–Möhlau Indole Synthesis*
- Ligand-mediated core structure engineering and luminescence of metal nanoclusters: tuning emission from NIR-I to NIR-II
- Electrosynthesis unlocks high-valent lanthanide complexes
- A high-resolution molecular spin-photon interface at telecommunications wavelengths
- Scalable Autoregressive 3D Molecule Generation
- EtIDip (EtIPr)—Synthesis, Characterisation and Reactivity of a Robust, Backbone-Modified N-Heterocyclic Carbene and Group 13 Element Complexes
- Design and synthesis of 3,5-disubstituted isoxazoles by Cu-mediated 1,3-dipolar cycloaddition and their in silico evaluation as potential GABAB receptor modulators
- Polymerization Case with Hydroxybenzoxazines: What Is the Role of the Hydroxy Group, Does It Act as a Self-Catalyst or a Modifier of the Polymer Structure?
- Isolation and Electronic Structures of Lanthanide(II) Bis(trimethylsilyl)phosphide Complexes
- The Hydrogen‐Bond Continuum in the Salt/Cocrystal Systems of Quinoline and Chloro‐Nitrobenzoic Acids
- Electronic Correlations in Multiferroic Van der Waals CuCrP2S6: Insights from X-ray Spectroscopy and DFT
- Between Elemental Match and Mismatch: From K12Ge3.5Sb6 to Salts of (Ge2Sb2)2−, (Ge4Sb12)4−, and (Ge4Sb14)4−
- From continuum excitations to sharp magnons via transverse magnetic field in the spin-1/2 Ising-like triangular lattice antiferromagnet Na2BaCo(PO4)2
- A Piezoelectric Molecular Cocrystal with Unconventional π-Stacking
- Chirality Transfer to the Magnetic Sublattice in the Hybrid Perovskite (R)-/(S)-3-Fluoropyrrolidinium Copper(II) Chloride
- Halogen bonded cocrystals of active pharmaceutical ingredients: pyrazinamide, lidocaine and pentoxifylline in combination with haloperfluorinated compounds
- New Pyrazole‐ and Benzimidazole‐derived Ligand Systems
- A chemical language model for reticular materials design
- A crystalline tri-thorium cluster with σ-aromatic metal–metal bonding
- Coordination and Ring Expansion of 1,2-Dipolar Molecules with 9-Phenyl-9-borafluorene
- Psilacetin derivatives: fumarate salts of the methyl–ethyl, methyl–allyl and diallyl variants of the psilocin prodrug
- Arsenic-rich cattierite and its associated cobalt-rich mineral assemblage in the Tonglushan skarn Cu-Fe-Au deposit: implications for cobalt exploration
- Synthesis and Structure of the New Binuclear Complex Based on the o-Xylylenediamine-Supported Salen-Type Ligand with o-Vanillin Moieties
- Synthesis and characterization of the pentazolate anion cyclo -N 5 ˉ in (N 5 ) 6 (H 3 O) 3 (NH 4 ) 4 Cl
- Design and molecular docking studies of N 1 -[2-(amino)ethyl]ethane-1,2-diamine-[tris(oxido)]-molybdenum(VI) complex as a potential antivirus drug: from synthesis to structure
- A stable fluorescent Cd(II)-MOF for luminescent sensing of Fe3+, Cr6+and nitrofurazone antibiotic in aqueous solution
- Synthesis, X-ray structures, and biological activity of Zn(II) and cd(II) complexes with pyridine thiazolone derivatives
- Convergent-Beam X-ray Crystallography
- 1,2,4-Triazolium perfluorobutanesulfonate as an archetypal pure protic organic ionic plastic crystal electrolyte for all-solid-state fuel cells
- Design, Isolation, and Spectroscopic Analysis of a Tetravalent Terbium Complex
- Strongly reducing magnesium(0) complexes
- The charge-flipping algorithm in crystallography
- Vasilseverginite, Cu9O4(AsO4)2(SO4)2, a new fumarolic mineral with a hybrid structure containing novel anion-centered tetrahedral structural units
- Medvedevite, KMn2+V5+2O6Cl⋅2H2O, a new fumarolic mineral from the Tolbachik fissure eruption 2012–2013, Kamchatka Peninsula, Russia
- Dicyanamide-interlaced assembly of Zn(II)-schiff-base complexes derived from salicylaldimino type compartmental ligands: Syntheses, crystal structures, FMO, ESP, TD-DFT, fluorescence lifetime, in vitro antibacterial and anti-biofilm properties
- A Heavy-Fermion Zn-deficient CaBe2Ge2-Type Phase with Rare Ce-based Ferromagnetism and Large Magnetoresistance
- Vibrational and nonlinear optical properties of amine-capped push-pull polyynes by infrared and Raman spectroscopy
- Atomically thin sheets of lead-free one-dimensional hybrid perovskites feature tunable white-light emission from self-trapped excitons
- Pressure-induced structural transitions triggering dimensional crossover in the lithium purple bronze Li0.9Mo6O17
- Atom-efficient synthesis of hybrid molecules combining fragments of triazolopyrimidines and 3-ethoxycarbonyl-1-ethyl-6-fluoroquinolin-4(1H)-one through 1,2,3-triazole linker
- A new class of bilayer kagome lattice compounds with Dirac nodal lines and pressure-induced superconductivity
- Magnetic Order and Symmetry in the 2D Semiconductor CrSBr
- Electron-Phonon Coupling Mediated by Fröhlich Interaction in Rb2SnBr6 Perovskite
- Magnetic order and physical properties of the Kagome metal UNb6Sn6
- Suppressing antiparallel dipole alignment: A molecular engineering strategy toward sem-organic UV NLO crystals
- Porous Organic Cages for Sulfur Hexafluoride Separation. [europepmc]
- Biosynthesis of ilamycins featuring unusual building blocks and engineered production of enhanced anti-tuberculosis agents. [europepmc]
- Quantum crystallography. [europepmc]
- Dimethylcethrene: A Chiroptical Diradicaloid Photoswitch. [europepmc]
- Halogen-bonded cocrystallization with phosphorus, arsenic and antimony acceptors. [europepmc]
- Circularly polarized light detection using chiral hybrid perovskite. [europepmc]
- Atomically Precise, Thiolated Copper-Hydride Nanoclusters as Single-Site Hydrogenation Catalysts for Ketones in Mild Conditions. [europepmc]
- Shape-memory effects in molecular crystals. [europepmc]
- Bright Blue and Green Luminescence of Sb(III) in Double Perovskite Cs 2 MInCl 6 (M = Na, K) Matrices. [europepmc]
- An Expandable Hydrogen-Bonded Organic Framework Characterized by Three-Dimensional Electron Diffraction. [europepmc]
- Manganese(II) in Tetrahedral Halide Environment: Factors Governing Bright Green Luminescence. [europepmc]
- Thermochromic aggregation-induced dual phosphorescence via temperature-dependent sp 3 -linked donor-acceptor electronic coupling. [europepmc]
- BioAIEgens derived from rosin: how does molecular motion affect their photophysical processes in solid state? [europepmc]
- Promoting photocatalytic CO 2 reduction with a molecular copper purpurin chromophore. [europepmc]
- Hunting the eagle killer: A cyanobacterial neurotoxin causes vacuolar myelinopathy. [europepmc]
- Direct Detection of Circularly Polarized Light Using Chiral Copper Chloride-Carbon Nanotube Heterostructures. [europepmc]
- Accurate crystal structures and chemical properties from NoSpherA2. [europepmc]
- Frustrated flexibility in metal-organic frameworks. [europepmc]
- Insights into the Mechanochemical Synthesis of MOF-74. [europepmc]
- Toward a BT.2020 green emitter through a combined multiple resonance effect and multi-lock strategy. [europepmc]
- Ultrafiltration separation of Am(VI)-polyoxometalate from lanthanides. [europepmc]
- Development of an α-synuclein positron emission tomography tracer for imaging synucleinopathies. [europepmc]
- Exciton engineering of 2D Ruddlesden-Popper perovskites by synergistically tuning the intra and interlayer structures. [europepmc]
- Porous isoreticular non-metal organic frameworks. [europepmc]
- Autonomous mobile robots for exploratory synthetic chemistry. [europepmc]
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