Information card for entry 1503305

Structure parameters

• Formula: C60 H64 B2 N2 Si
• Calculated formula: C60 H64 B2 N2 Si
• SMILES: [Si](c1ccc2[n](c1)[B](c1ccccc21)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(c1ccc2[n](c1)[B](c1ccccc21)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(C)C
• Title of publication: Single boryl isomerization in silyl-bridged photochromic diboryl dyes.
• Authors of publication: Murphy, Stephen K.; Baik, Chul; Lu, Jia-Sheng; Wang, Suning
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 22
• Pages of publication: 5266 - 5269
• a: 15.3881 ± 0.0012 Å
• b: 16.3157 ± 0.0009 Å
• c: 20.469 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5139.1 ± 0.6 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1597
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.1529
• Weighted residual factors for all reflections included in the refinement: 0.1983
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No