Information card for entry 7029303

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[BH]3%152[CH]2%141[BH]1%11%13[Co]%11%13%14%15%1245([BH]%10%17321)[cH]1[cH]%11[cH]%13[cH]%14[cH]%151)[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: 7.4419 ± 0.0004 Å
• b: 10.1756 ± 0.0006 Å
• c: 12.2035 ± 0.0007 Å
• α: 90.288 ± 0.003°
• β: 103.174 ± 0.003°
• γ: 111.022 ± 0.003°
• Cell volume: 836.07 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No