Information card for entry 4118449

Structure parameters

• Common name: A Molecular Gyrotop
• Formula: C48 H82 Si2
• Calculated formula: C48 H82 Si2
• SMILES: c12ccc(cc2)[Si]23CCCCCC/C=C/CCCCCC[Si]1(CCCCCC/C=C/CCCCCC3)CCCCCC/C=C/CCCCCC2
• Title of publication: A Molecular Balloon: Expansion of a Molecular Gyrotop Cage Due to Rotation of the Phenylene Rotor
• Authors of publication: Wataru Setaka; Kentaro Yamaguchi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 12458 - 12461
• a: 29.831 ± 0.001 Å
• b: 10.971 ± 0.001 Å
• c: 16.524 ± 0.001 Å
• α: 90°
• β: 123.193 ± 0.001°
• γ: 90°
• Cell volume: 4525.5 ± 0.5 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: 0.0764
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1796
• Weighted residual factors for all reflections included in the refinement: 0.1909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No