Information card for entry 4002926

Structure parameters

• Formula: C22 H24 S2
• Calculated formula: C22 H24 S2
• Title of publication: Single Atom Substitution Alters the Polymorphic Transition Mechanism in Organic Electronic Crystals
• Authors of publication: Chung, Hyunjoong; Chen, Shanwen; Sengar, Nikita; Davies, Daniel W.; Garbay, Guillaume; Geerts, Yves H.; Clancy, Paulette; Diao, Ying
• Journal of publication: Chemistry of Materials
• Year of publication: 2019
• a: 14.6338 ± 0.0012 Å
• b: 6.3264 ± 0.0006 Å
• c: 10.4185 ± 0.0009 Å
• α: 90°
• β: 93.755 ± 0.003°
• γ: 90°
• Cell volume: 962.47 ± 0.15 ų
• Cell temperature: 370 ± 2 K
• Ambient diffraction temperature: 370 ± 2 K
• Number of distinct elements: 3
• 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: 0.0595
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No