Information card for entry 7709439

Structure parameters

• Formula: C61 H99 B N8 Si12
• Calculated formula: C61 H99 B N8 Si12
• SMILES: [Si]12([Si]([Si]3([Si]1([Si]([Si]23N([Si](C)(C)C)c1ccccc1)(N([Si](C)(C)C)c1ccccc1)N([Si](C)(C)C)c1ccccc1)N([Si](C)(C)C)c1ccccc1)N([Si](C)(C)C)c1ccccc1)(N([Si](C)(C)C)c1ccccc1)c1n(c(c([n+]1C)C)C)C)[BH3]
• Title of publication: A strongly twisted SiSi bond with resemblance to a buckled dimer in an unexpected isomer of hexasilabenzene.
• Authors of publication: Helmer, Joschua; Hepp, Alexander; Lips, Felicitas
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2022
• Journal volume: 51
• Journal issue: 8
• Pages of publication: 3254 - 3262
• a: 12.6312 ± 0.0004 Å
• b: 15.4277 ± 0.0005 Å
• c: 20.9348 ± 0.0006 Å
• α: 90.314 ± 0.002°
• β: 90.139 ± 0.002°
• γ: 112.369 ± 0.002°
• Cell volume: 3772.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1506
• Weighted residual factors for all reflections included in the refinement: 0.1598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No