Information card for entry 7020074

Structure parameters

• Formula: C9 H21 B10 Co
• Calculated formula: C9 H21 B10 Co
• SMILES: [Co]123456789([C]%10%11([C]%121([BH]1%133[BH]3%14%12[BH]%12%15%11[BH]%112%10[BH]2%104[BH]4%12%11[BH]%113%15[BH]3%13%14[BH]512[BH]%104%113)C)C)[cH]1[cH]6[cH]7[cH]8[cH]91
• Title of publication: Untethered 4,1,2-MC(2)B(10) supraicosahedral metallacarboranes, their C,C'-dimethyl 4,1,6-, 4,1,8- and 4,1,12-MC(2)B(10) analogues, and DFT study of the (4,)1,2- to (4,)1,6-isomerisations of C(2)B(11) carboranes and MC(2)B(10) metallacarboranes.
• Authors of publication: McAnaw, Amelia; Elena Lopez, Maria; Scott, Greig; Ellis, David; McKay, David; Rosair, Georgina M.; Welch, Alan J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 36
• Pages of publication: 10957 - 10969
• a: 7.7995 ± 0.0011 Å
• b: 12.886 ± 0.002 Å
• c: 14.7283 ± 0.0018 Å
• α: 90°
• β: 92.352 ± 0.009°
• γ: 90°
• Cell volume: 1479 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0638
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No