Information card for entry 1553955

Structure parameters

• Formula: C11 H11 Br S3 Si
• Calculated formula: C11 H11 Br S3 Si
• SMILES: Brc1sc2sc3c(sc([Si](C)(C)C)c3)c2c1
• Title of publication: Syntheses and structures of [7]helicene and double helicene based on dithieno[2,3-b:2′,3′-d]thiophene
• Authors of publication: Liu, Xinming; Sun, Huiliang; Xu, Wan; Wan, Shisheng; Shi, Jianwu; Li, Chunli; Wang, Hua
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 8
• Pages of publication: 1257
• a: 11.5286 ± 0.001 Å
• b: 15.8164 ± 0.0013 Å
• c: 8.4588 ± 0.0007 Å
• α: 90°
• β: 110.19 ± 0.001°
• γ: 90°
• Cell volume: 1447.6 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0442
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0691
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No