Information card for entry 4077586

Structure parameters

• Formula: C40 H72 B10 K2 O12
• Calculated formula: C40 H72 B10 K2 O12
• SMILES: [C]123([BH]45[C]6([BH]78[BH]9%10[BH]%111[BH]1%12%10[BH]%1089[BH]8567[BH]524[BH]3%111[BH]%12%1085)Cc1ccccc1)Cc1ccccc1.[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.C1[O]2[K]3456[O](CC2)CC[O]3CC[O]4CC[O]5CC[O]6C1
• Title of publication: Synthesis and Structural Characterization ofcloso-exo,exo-nido, andpseudoclosoGroup 1 Carborane Compounds of the C2B10System
• Authors of publication: Chui, Kwoli; Li, Hung-Wing; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2000
• Journal volume: 19
• Journal issue: 25
• Pages of publication: 5447
• a: 19.117 ± 0.004 Å
• b: 10.776 ± 0.002 Å
• c: 24.694 ± 0.005 Å
• α: 90°
• β: 95.19 ± 0.03°
• γ: 90°
• Cell volume: 5066.2 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1169
• Residual factor for significantly intense reflections: 0.0997
• Weighted residual factors for significantly intense reflections: 0.2561
• Weighted residual factors for all reflections included in the refinement: 0.2758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No