Information card for entry 7020076

Structure parameters

• Formula: C15 H32 B10 Cl2 Ru
• Calculated formula: C15 H32 B10 Cl2 Ru
• SMILES: [Ru]123456789%10([C]%11%12([C]%131([BH]1%143[BH]3%15%13[BH]%13%16%12[BH]%122%11[BH]2%114[BH]4%13%12[BH]%123%16[BH]3%14%15[BH]512[BH]%114%123)C)C)[c]1([cH]6[cH]7[c]8([cH]9[cH]%101)C)C(C)C.C(Cl)Cl
• 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: 9.0371 ± 0.0014 Å
• b: 9.1006 ± 0.0014 Å
• c: 15.247 ± 0.002 Å
• α: 76.49 ± 0.007°
• β: 73.913 ± 0.007°
• γ: 67.729 ± 0.007°
• Cell volume: 1103.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0261
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.0526
• Weighted residual factors for all reflections included in the refinement: 0.0538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No