Information card for entry 7709438

Structure parameters

• Formula: C54 H84 N6 Si12
• Calculated formula: C54 H84 N6 Si12
• SMILES: [Si]12=[Si]([Si]3([Si@]41([Si]([Si@]234N([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
• 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: 11.569 Å
• b: 22.606 Å
• c: 25.508 Å
• α: 90°
• β: 102.58°
• γ: 90°
• Cell volume: 6510.92 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No