Information card for entry 7040003

Structure parameters

• Formula: C21 H39 B10 Ir N2
• Calculated formula: C21 H39 B10 Ir N2
• SMILES: [Ir]123456([c]7([c]4([c]5([c]2([c]17C)C)C)C)C)CC(N1C=3N(CC[C]2345[B]7896[BH]6%10%11[BH]%12%13%14[BH]%153([BH]3%16%12[BH]%125%15[CH]527[BH]29%10[BH]3%125[BH]%11%14%162)[BH]486%13)C=C1)(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: 11.1388 ± 0.0004 Å
• b: 18.2073 ± 0.0006 Å
• c: 13.5279 ± 0.0005 Å
• α: 90°
• β: 110.343 ± 0.004°
• γ: 90°
• Cell volume: 2572.44 ± 0.17 ų
• Cell temperature: 120.01 ± 0.1 K
• Ambient diffraction temperature: 120.01 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0485
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0539
• Weighted residual factors for all reflections included in the refinement: 0.0577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No