Information card for entry 7040004

Structure parameters

• Formula: C19 H37 B10 Cl2 Ir N2
• Calculated formula: C19 H37 B10 Cl2 Ir N2
• SMILES: [Ir]1234(Cl)(Cl)(=C5N(C=CN5CC[C]5678[C]9%10%11(C)[BH]%12%135[BH]5%149[BH]9%15%10[BH]%106%11[BH]6%11%15[BH]%15%149[BH]9%135[BH]57%12[BH]8%106[BH]%11%1595)C)[c]5([c]4([c]3([c]2([c]15C)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: 7.3551 ± 0.0004 Å
• b: 15.9601 ± 0.0008 Å
• c: 23.705 ± 0.002 Å
• α: 90°
• β: 92.623 ± 0.006°
• γ: 90°
• Cell volume: 2779.8 ± 0.3 ų
• Cell temperature: 120 ± 0.2 K
• Ambient diffraction temperature: 120 ± 0.2 K
• Number of distinct elements: 6
• 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: 0.1095
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.1894
• Weighted residual factors for all reflections included in the refinement: 0.2022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No