Information card for entry 7039998

Structure parameters

• Formula: C18 H34 B10 Cl2 N2 Ru
• Calculated formula: C18 H34 B10 Cl2 N2 Ru
• SMILES: [Ru]12345(Cl)(Cl)(=C6N(CC[C]789%10[CH]%11%12%13[BH]%14%15%16[BH]%177%11[BH]7%11%14[BH]%14%18%19[BH]%20%167[BH]7%12%15[BH]%12%14%20[BH]8%137[BH]9%18%12[BH]%10%17%11%19)C=CN6C)[c]6([cH]3[cH]4[c]5([cH]2[cH]16)C)C(C)C
• Title of publication: Chelating N-heterocyclic carbene-carboranes offer flexible ligand coordination to Ir(III), Rh(III) and Ru(II): effect of ligand cyclometallation in catalytic transfer hydrogenation.
• Authors of publication: Holmes, Jordan; Pask, Christopher M.; Willans, Charlotte E.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 40
• Pages of publication: 15818 - 15827
• a: 11.8583 ± 0.0003 Å
• b: 19.1551 ± 0.0004 Å
• c: 12.2719 ± 0.0003 Å
• α: 90°
• β: 112.782 ± 0.003°
• γ: 90°
• Cell volume: 2570.06 ± 0.12 ų
• Cell temperature: 119.99 ± 0.12 K
• Ambient diffraction temperature: 119.99 ± 0.12 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No