Information card for entry 4507812

Structure parameters

• Chemical name: 6-[(5-Chloro-2-{[(4-chloro-2-fluorophenyl)methyl]oxy}phenyl)methyl]- 2-pyridinecarboxylic acid, DMSO solvate (1:2)
• Formula: C24 H26 Cl2 F N O5 S2
• Calculated formula: C24 H26 Cl2 F N O5 S2
• SMILES: Clc1ccc(OCc2c(F)cc(Cl)cc2)c(Cc2nc(ccc2)C(=O)O)c1.S(=O)(C)C.S(=O)(C)C
• Title of publication: Evaluating a Crystal Energy Landscape in the Context of Industrial Polymorph Screening
• Authors of publication: Ismail, Salima Z.; Anderton, Clare L.; Copley, Royston C. B.; Price, Louise S.; Price, Sarah L.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 6
• Pages of publication: 2396
• a: 8.2693 ± 0.0002 Å
• b: 13.0633 ± 0.0004 Å
• c: 14.2559 ± 0.0004 Å
• α: 116.333 ± 0.003°
• β: 91.503 ± 0.002°
• γ: 105.955 ± 0.003°
• Cell volume: 1307.25 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No