Information card for entry 4002927

Structure parameters

• Formula: C20 H24 S2 Si2
• Calculated formula: C20 H24 S2 Si2
• SMILES: c12c3ccc(cc3sc1c1ccc(cc1s2)[Si](C)(C)C)[Si](C)(C)C
• 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: 14.3093 ± 0.0013 Å
• b: 6.3457 ± 0.0006 Å
• c: 11.3566 ± 0.0011 Å
• α: 90°
• β: 92.348 ± 0.004°
• γ: 90°
• Cell volume: 1030.34 ± 0.17 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 4
• 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: 0.0355
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No