Information card for entry 7709437

Structure parameters

• Formula: C69 H103 I N6 Si12
• Calculated formula: C69 H103 I N6 Si12
• SMILES: I[Si@]1([Si]2([Si@@]3([Si]1([Si@]2([Si]3(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)C)N([Si](C)(C)C)c1ccccc1.Cc1ccccc1.Cc1ccccc1.I[Si@@]1([Si]2([Si@]3([Si]1([Si@@]2([Si]3(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)C)N([Si](C)(C)C)c1ccccc1.Cc1ccccc1.Cc1ccccc1
• 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: 12.5605 ± 0.0004 Å
• b: 24.9675 ± 0.0009 Å
• c: 25.2389 ± 0.0009 Å
• α: 90°
• β: 102.567 ± 0.002°
• γ: 90°
• Cell volume: 7725.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0498
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No