Information card for entry 4077588

Structure parameters

• Formula: C32 H55 B10 K O7
• Calculated formula: C32 H53 B10 K O7
• SMILES: [K]12345([O]6CC[O]5CC[O]4CC[O]3CC[O]2CC[O]1CC6)[O]1CCCC1.c1ccc(C=[C]234[BH]567[C]89([BH]%10%114[BH]4%123[BH]325[BH]257[BH]768[BH]69%11[BH]8%10%12[BH]432[BH]5768)Cc2ccccc2)cc1
• 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: 21.524 ± 0.002 Å
• b: 11.0456 ± 0.0011 Å
• c: 16.746 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3981.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1151
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1534
• Goodness-of-fit parameter for all reflections included in the refinement: 0.84
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No