Information card for entry 4317229

Structure parameters

• Formula: C24 H38 B20
• Calculated formula: C24 H38 B20
• SMILES: [BH]1234[BH]567[BH]89%10[BH]%1115[BH]152[BH]28%11[C]8%11%10([C]%1069([BH]637[BH]345[BH]128[BH]%11%1063)Cc1ccccc1)c1ccc([C]2345[BH]678[BH]9%10%11[BH]%12%13%14[BH]%1569[BH]69%14[BH]%14%16%13[BH]%132([BH]%10%12%14[C]47%11%13Cc2ccccc2)[BH]36%16[BH]58%159)cc1
• 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: 10.997 ± 0.001 Å
• b: 12.237 ± 0.001 Å
• c: 12.068 ± 0.001 Å
• α: 90°
• β: 98.201 ± 0.002°
• γ: 90°
• Cell volume: 1607.4 ± 0.2 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for all reflections included in the refinement: 0.0618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.513
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No