Information card for entry 4130665

Structure parameters

• Formula: C84 H112 S12 Si12
• Calculated formula: C84 H112 S12 Si12
• SMILES: [Si](c1cc2c3cc([Si](C)(C)C)sc3c3c4c5c(c2s1)sc([Si](C)(C)C)c5c1c([Si](C)(C)C)sc2c1c1c(c5c6c7c2sc([Si](C)(C)C)c7c2c7c8c(c6c([Si](C)(C)C)s5)c([Si](C)(C)C)sc8c5c(c6c(c7sc2[Si](C)(C)C)sc([Si](C)(C)C)c6)cc([Si](C)(C)C)s5)sc([Si](C)(C)C)c1c4c([Si](C)(C)C)s3)(C)(C)C
• 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: 15.795 ± 0.007 Å
• b: 16.151 ± 0.007 Å
• c: 23.422 ± 0.01 Å
• α: 79.086 ± 0.008°
• β: 82.483 ± 0.007°
• γ: 66.948 ± 0.008°
• Cell volume: 5388 ± 4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1747
• Residual factor for significantly intense reflections: 0.1037
• Weighted residual factors for significantly intense reflections: 0.2368
• Weighted residual factors for all reflections included in the refinement: 0.2558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.188
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No