Information card for entry 4077163

Structure parameters

• Formula: C30 H53 B10 K O7
• Calculated formula: C30 H53 B10 K O7
• SMILES: [K]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)[O]1CCCC1.[BH]1234[BH]567[C]89[C]%10(Cc%11cccc%12cccc(C8)c%11%12)[BH]8%11[BH]%12%13%14[H][BH]%14%15%16[BH]59[BH]47%15[BH]3%13%16[BH]2%11%12[BH]16%108
• Title of publication: Synthesis, Structural Characterization, and Reactivity of ‘Carbons-Adjacent'nido- andarachno-Carborane Anions of the C2B10Systems and Their Metal Complexes
• Authors of publication: Zi, Guofu; Li, Hung-Wing; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 24
• Pages of publication: 5415
• a: 12.9624 ± 0.0008 Å
• b: 19.3838 ± 0.0012 Å
• c: 15.6977 ± 0.001 Å
• α: 90°
• β: 105.065 ± 0.002°
• γ: 90°
• Cell volume: 3808.7 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1477
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.184
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No