Information card for entry 7208370

Structure parameters

• Formula: C12 H8 Cl F3 N2 O2 S
• Calculated formula: C12 H8 Cl F3 N2 O2 S
• SMILES: S(=O)(=O)(N=c1[nH]cc(cc1)C(F)(F)F)c1ccc(Cl)cc1
• Title of publication: XPac dissimilarity parameters as quantitative descriptors of isostructurality: the case of fourteen 4,5′-substituted benzenesulfonamido-2-pyridines obtained by substituent interchange involving CF3/I/Br/Cl/F/Me/H
• Authors of publication: Gelbrich, Thomas; Threlfall, Terence L.; Hursthouse, Michael B.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 17
• Pages of publication: 5454
• a: 12.1508 ± 0.0007 Å
• b: 19.4666 ± 0.0011 Å
• c: 5.6756 ± 0.0002 Å
• α: 90°
• β: 99.863 ± 0.003°
• γ: 90°
• Cell volume: 1322.64 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No