Information card for entry 4131213

Structure parameters

• Formula: C54 H114 Si14
• Calculated formula: C54 H114 Si14
• SMILES: C1(CCC([Si]1=[Si](c1c(cc(cc1C)C)C)[Si](C)(C)[Si](C)(C)[Si](c1c(cc(cc1C)C)C)=[Si]1C(CCC1([Si](C)(C)C)[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C
• Title of publication: Pentasila-1,4-diene: Homoconjugation between Si═Si Double Bonds via a SiMe(2) Unit.
• Authors of publication: Kosai, Tomoyuki; Ishida, Shintaro; Iwamoto, Takeaki
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 1
• Pages of publication: 99 - 102
• a: 9.7545 ± 0.0017 Å
• b: 24.247 ± 0.004 Å
• c: 16.831 ± 0.003 Å
• α: 90°
• β: 96.034 ± 0.002°
• γ: 90°
• Cell volume: 3958.8 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0805
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1797
• Weighted residual factors for all reflections included in the refinement: 0.1867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No