Information card for entry 1512384

Structure parameters

• Common name: C18cageNp
• Formula: C64 H114 Si2
• Calculated formula: C64 H114 Si2
• SMILES: C1CCCCCCCCCCCCCC[Si]23c4ccc([Si](CCC1)(CCCCCCCCCCCCCCCCCC3)CCCCCCCCCCCCCCCCCC2)c1ccccc41
• Title of publication: Cage Size Effects on the Rotation of Molecular Gyrotops with 1,4-Naphthalenediyl Rotor in Solution.
• Authors of publication: Setaka, Wataru; Koyama, Akiko; Yamaguchi, Kentaro
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 19
• Pages of publication: 5092 - 5095
• a: 14.5354 ± 0.0018 Å
• b: 14.7161 ± 0.0018 Å
• c: 16.738 ± 0.002 Å
• α: 66.601 ± 0.002°
• β: 82.719 ± 0.002°
• γ: 68.828 ± 0.002°
• Cell volume: 3063.5 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0981
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.1511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No