Information card for entry 4317230

Structure parameters

• Formula: C33 H54 B30 O2
• Calculated formula: C33 H54 B30 O2
• Title of publication: Conformational Control of Benzyl-o-carboranylbenzene Derivatives and Molecular Encapsulation of Acetone in the Dynamically Formed Space of 1,3,5-Tris(2-benzyl-o-carboran-1-yl)benzene
• Authors of publication: Chalermkiat Songkram; Kiminori Ohta; Kentaro Yamaguchi; Fabio Pichierri; Yasuyuki Endo
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 11174 - 11183
• a: 12.179 ± 0.002 Å
• b: 20.038 ± 0.003 Å
• c: 20.34 ± 0.003 Å
• α: 93.997 ± 0.003°
• β: 92.73 ± 0.002°
• γ: 98.728 ± 0.003°
• Cell volume: 4885.9 ± 1.3 ų
• Cell temperature: 100.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 0.501
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No