Information card for entry 7020075

Structure parameters

• Formula: C9 H21 B10 Co
• Calculated formula: C9 H21 B10 Co
• SMILES: [Co]123456789([BH]%10%11%12[BH]%13%14%15%16[BH]%171([BH]1%182[BH]2%13%17[BH]%13%17%15[BH]%15%10%14[BH]%10%14%13[BH]31([BH]%182%17%10)[C]5%12%15%14C)[C]4%11%16C)[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: 8.6343 ± 0.0013 Å
• b: 8.7434 ± 0.0013 Å
• c: 11.5125 ± 0.0017 Å
• α: 73.643 ± 0.007°
• β: 77.594 ± 0.007°
• γ: 61.496 ± 0.006°
• Cell volume: 729.51 ± 0.19 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: 0.0513
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No