Information card for entry 7040001

Structure parameters

• Formula: C18 H34 B10 Br0.7 Cl0.3 Ir N2
• Calculated formula: C18 H34 B10 Br0.7 Cl0.3 Ir N2
• 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: 8.0693 ± 0.0004 Å
• b: 10.6249 ± 0.0004 Å
• c: 14.7046 ± 0.0007 Å
• α: 95.466 ± 0.004°
• β: 93.488 ± 0.004°
• γ: 106.566 ± 0.004°
• Cell volume: 1197.76 ± 0.1 ų
• Cell temperature: 120 ± 0.2 K
• Ambient diffraction temperature: 120 ± 0.2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No