Information card for entry 4317228

Structure parameters

• Formula: C24 H38 B20
• Calculated formula: C24 H38 B20
• SMILES: c1(ccccc1)C[C]1234[C]567(c8cc(ccc8)[C]89%10%11[C]%12%13%14(Cc%15ccccc%15)[BH]%15%16%10[BH]%10%17%18[BH]%19%20%21[BH]%22%23%10[BH]%10%24%19[BH]8%20([BH]9%15%17%21)[BH]%11%14%24[BH]%13%23%10[BH]%12%16%18%22)[BH]89%10[BH]%11%12%13[BH]%14%15%16[BH]%171([BH]2%11%14[BH]47%10%13)[BH]12%16[BH]8%12%15[BH]591[BH]36%172
• 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: 12.68 ± 0.02 Å
• b: 7.66 ± 0.01 Å
• c: 33.06 ± 0.03 Å
• α: 90°
• β: 90.62 ± 0.03°
• γ: 90°
• Cell volume: 3211 ± 7 ų
• Cell temperature: 293.2 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: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 2.823
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No