Information card for entry 7113609

Structure parameters

• Chemical name: 1,4,7,7-tetrakis[di-tert-butyl(methyl)silyl]-2,5-Diphenyl- 1,4,7-trisilabicyclo[2.2.1]hepta-2,5-diene
• Formula: C58 H110 Si7
• Calculated formula: C58 H110 Si7
• SMILES: [Si@]12([Si]([Si@@]([Si](C)(C(C)(C)C)C(C)(C)C)(C=C1c1ccccc1)C(=C2)c1ccccc1)([Si](C)(C(C)(C)C)C(C)(C)C)[Si](C)(C(C)(C)C)C(C)(C)C)[Si](C)(C(C)(C)C)C(C)(C)C.CCCCCC.[Si@@]12([Si]([Si@]([Si](C)(C(C)(C)C)C(C)(C)C)(C=C1c1ccccc1)C(=C2)c1ccccc1)([Si](C)(C(C)(C)C)C(C)(C)C)[Si](C)(C(C)(C)C)C(C)(C)C)[Si](C)(C(C)(C)C)C(C)(C)C.CCCCCC
• Title of publication: Photochemical isomerization of 1,2,5-trisilabicyclo[3.2.0]hepta-3,6-diene to 1,4,7-trisilabicyclo[2.2.1]hepta-2,5-diene
• Authors of publication: Matsuno, Tadahiro; Ichinohe, Masaaki; Sekiguchi, Akira
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 10
• Pages of publication: 1200 - 1201
• a: 13.626 ± 0.0003 Å
• b: 35.756 ± 0.0012 Å
• c: 13.702 ± 0.0005 Å
• α: 90°
• β: 110.604 ± 0.002°
• γ: 90°
• Cell volume: 6248.8 ± 0.3 ų
• Cell temperature: 120 ± 0 K
• Ambient diffraction temperature: 120 ± 0 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: 0.0801
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1412
• Weighted residual factors for all reflections included in the refinement: 0.1568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7103649
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No