Information card for entry 7020077

Structure parameters

• Formula: C14 H30 B10 Ru
• Calculated formula: C14 H30 B10 Ru
• SMILES: [Ru]123456789%10([BH]%11%12%13[BH]%14%15%16%17[BH]%181([BH]1%192[BH]2%14%18[BH]%14%18%16[BH]%16%11%15[BH]%11%15%14[BH]31([BH]%192%18%11)[C]5%13%16%15C)[C]4%12%17C)[c]1([cH]6[cH]7[c]8([cH]9[cH]%101)C)C(C)C
• 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: 8.5142 ± 0.0008 Å
• b: 25.954 ± 0.002 Å
• c: 9.0339 ± 0.0009 Å
• α: 90°
• β: 105.539 ± 0.004°
• γ: 90°
• Cell volume: 1923.3 ± 0.3 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: 0.027
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.0503
• Weighted residual factors for all reflections included in the refinement: 0.0517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No