Information card for entry 7040002

Structure parameters

• Formula: C9 H23 B10 Br N2
• Calculated formula: C9 H23 B10 Br N2
• SMILES: n1(cc[n+](CC[C]2345[C]678(C)[BH]9%102[BH]2%116[BH]6%127[BH]738[BH]38%12[BH]%12%116[BH]6%102[BH]249[BH]573[BH]8%1262)c1)C.[Br-]
• 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: 11.9043 ± 0.0003 Å
• b: 26.6028 ± 0.0007 Å
• c: 10.882 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3446.2 ± 0.16 ų
• Cell temperature: 120.01 ± 0.15 K
• Ambient diffraction temperature: 120.01 ± 0.15 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No