Information card for entry 4130664

Structure parameters

• Formula: C42 H58 S6 Si6
• Calculated formula: C42 H58 S6 Si6
• SMILES: [Si](C)(C)(C)c1c2c3c(c4c(c5c(c6c3c(c3c(c7c2c([Si](C)(C)C)sc7)csc3[Si](C)(C)C)c([Si](C)(C)C)s6)sc([Si](C)(C)C)c5)cc([Si](C)(C)C)s4)s1
• Title of publication: Thiophene-Based Double Helices: Syntheses, X-ray Structures, and Chiroptical Properties.
• Authors of publication: Zhang, Sheng; Liu, Xinming; Li, Chunli; Li, Lu; Song, Jinsheng; Shi, Jianwu; Morton, Martha; Rajca, Suchada; Rajca, Andrzej; Wang, Hua
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 31
• Pages of publication: 10002 - 10010
• a: 12.2794 ± 0.0007 Å
• b: 19.0648 ± 0.0011 Å
• c: 23.574 ± 0.0013 Å
• α: 90°
• β: 100.784 ± 0.001°
• γ: 90°
• Cell volume: 5421.3 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0893
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No