Information card for entry 7040005

Structure parameters

• Formula: C8 H21 B10 Br N2
• Calculated formula: C8 H21 B10 Br N2
• SMILES: [Br-].n1(c[n+](CC[C]2345[CH]678[BH]9%102[BH]2%113[BH]3%129[BH]98%10[BH]8%107[BH]7%13%14[BH]468[BH]527[BH]%11%12%14[BH]39%10%13)cc1)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: 12.3901 ± 0.0005 Å
• b: 13.1679 ± 0.0005 Å
• c: 10.0278 ± 0.0004 Å
• α: 90°
• β: 94.152 ± 0.004°
• γ: 90°
• Cell volume: 1631.76 ± 0.11 ų
• Cell temperature: 110.01 ± 0.1 K
• Ambient diffraction temperature: 110.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0639
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No