Information card for entry 1513722

Structure parameters

• Formula: C23.5 H56 Si6
• Calculated formula: C24 H56 Si6
• SMILES: [Si]1([Si](C)(C)C)([Si](C)(C)C)C(=C([Si]([Si](C)(C)C)([Si](C)(C)C)C(=C1CC)CC)CC)CC
• Title of publication: 1,4-Disilacyclohexa-2,5-diene: a molecular building block that allows for remarkably strong neutral cyclic cross-hyperconjugation
• Authors of publication: Tibbelin, Julius; Wallner, Andreas; Emanuelsson, Rikard; Heijkenskjöld, Filip; Rosenberg, Martin; Yamazaki, Kaoru; Nauroozi, Djawed; Karlsson, Leif; Feifel, Raimund; Pettersson, Roland; Baumgartner, Judith; Ott, Sascha; Ottosson, Henrik
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 1
• Pages of publication: 360
• a: 17.135 ± 0.003 Å
• b: 9.4044 ± 0.0019 Å
• c: 20.723 ± 0.004 Å
• α: 90°
• β: 101.54 ± 0.03°
• γ: 90°
• Cell volume: 3271.9 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0332
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No