Information card for entry 7029301

Structure parameters

• Formula: C12 H22 B10 Co2
• Calculated formula: C12 H22 B10 Co2
• SMILES: [Co]123456789([CH]%10%11%12[BH]%13%141[BH]1%152[BH]2%163[BH]3%174[BH]45%10[BH]5%10%17[BH]%17%163[CH]3%152[BH]2%141[BH]1%11%13[Co]%11%13%14%15%1245([BH]%10%17321)[cH]1[cH]%15[cH]%14[cH]%13[cH]%111)[cH]1[cH]6[cH]7[cH]8[cH]91
• Title of publication: Asymmetric 1,8/13,2,x-M2C2B10 14-vertex metallacarboranes by direct electrophilic insertion reactions; the VCD and BHD methods in critical analysis of cage C atom positions.
• Authors of publication: McAnaw, Amelia; Lopez, Maria Elena; Ellis, David; Rosair, Georgina M.; Welch, Alan J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 13
• Pages of publication: 5095 - 5105
• a: 14.9436 ± 0.0012 Å
• b: 13.3925 ± 0.001 Å
• c: 16.7499 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3352.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1447
• Weighted residual factors for all reflections included in the refinement: 0.1461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.351
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No