Information card for entry 4101547

Structure parameters

• Formula: C46 H38 Si
• Calculated formula: C46 H38 Si
• SMILES: [Si]1(C(=C(C(=C1C=C(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)C=C(c1ccccc1)c1ccccc1)(C)C
• Title of publication: Electrochemistry, spectroscopy, and electrogenerated chemiluminescence of silole-based chromophores.
• Authors of publication: Sartin, Matthew M; Boydston, Andrew J; Pagenkopf, Brian L; Bard, Allen J
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 31
• Pages of publication: 10163 - 10170
• a: 10.7528 ± 0.0002 Å
• b: 20.0172 ± 0.0003 Å
• c: 16.6282 ± 0.0003 Å
• α: 90°
• β: 102.654 ± 0.001°
• γ: 90°
• Cell volume: 3492.1 ± 0.1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• 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: 0.1254
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No