Information card for entry 7709436

Structure parameters

• Formula: C60 H90 I2 N6 Si12
• Calculated formula: C60 H90 I2 N6 Si12
• SMILES: I[Si]12[Si@](I)([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.c1ccccc1.I[Si]12[Si@@](I)([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.c1ccccc1
• 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: 13.1118 ± 0.0008 Å
• b: 14.4194 ± 0.0009 Å
• c: 38.051 ± 0.002 Å
• α: 90°
• β: 96.277 ± 0.004°
• γ: 90°
• Cell volume: 7151 ± 0.7 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: 0.0653
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1409
• Weighted residual factors for all reflections included in the refinement: 0.1487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No