Information card for entry 7039999

Structure parameters

• Formula: C21 H42 B10 Cl2 Ir N2
• Calculated formula: C18 H35 B10 Cl2 Ir N2
• SMILES: [Ir]1234(Cl)(Cl)(=C5N(C=CN5CC[C]5678[CH]9%10%11[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]1([c]2([c]3([c]45C)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: 35.0294 ± 0.0011 Å
• b: 35.0294 ± 0.0011 Å
• c: 13.0675 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 13886.4 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1493
• Weighted residual factors for all reflections included in the refinement: 0.1544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No