Information card for entry 7242637

Structure parameters

• Formula: C17 H13 Cl2 N O2 S
• Calculated formula: C17 H13 Cl2 N O2 S
• Title of publication: The second example of doubly enantiophobic behavior during crystallization: a detailed crystallographic, thermochemical and spectroscopic study
• Authors of publication: Gerasimova, Daria P.; Saifina, Alina F.; Zakharychev, Dmitry V.; Fayzullin, Robert R.; Kurbangalieva, Almira R.; Lodochnikova, Olga A.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 21
• Pages of publication: 3907 - 3918
• a: 9.6734 ± 0.0007 Å
• b: 9.6734 ± 0.0007 Å
• c: 31.308 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2537.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.2147
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No