Information card for entry 4317231

Structure parameters

• Formula: C36 H60 B30 O
• Calculated formula: C36 H60 B30 O
• SMILES: O=C(C)C.c1c([C]2345[C]678(Cc9ccccc9)[BH]9%103[BH]3%116[BH]6%128[BH]8%13%14[BH]%152([BH]4768)[BH]24%14[BH]3%12%13[BH]9%112[BH]5%10%154)cc([C]2345[C]678(Cc9ccccc9)[BH]9%10%11[BH]%12%136[BH]6%14%15[BH]%169%12[BH]9%12%11[BH]%112([BH]36([BH]47%13%14)[BH]%15%16%12%11)[BH]58%109)cc1[C]1234[C]567(Cc8ccccc8)[BH]89%10[BH]%11%126[BH]6%13%14[BH]%152([BH]2%161[BH]478[BH]1%102[BH]9%12%13[BH]%14%15%161)[BH]35%116
• 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: 12.051 ± 0.002 Å
• b: 20.659 ± 0.004 Å
• c: 19.909 ± 0.004 Å
• α: 90°
• β: 90.598 ± 0.003°
• γ: 90°
• Cell volume: 4956.3 ± 1.6 ų
• Cell temperature: 103.2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for all reflections included in the refinement: 0.0493
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No