Information card for entry 4111825

Structure parameters

• Formula: C43 H57 B2 Br0.1 Cl2.9 N3 Rh
• Calculated formula: C43 H57 B2 Br0.1 Cl2.9 N3 Rh
• Title of publication: Stable Planar Six-π-Electron Six-Membered N-Heterocyclic Carbenes with Tunable Electronic Properties
• Authors of publication: Carsten Präsang; Bruno Donnadieu; Guy Bertrand
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 10182 - 10183
• a: 12.2603 ± 0.0009 Å
• b: 13.0163 ± 0.0011 Å
• c: 25.6615 ± 0.0018 Å
• α: 90°
• β: 92.173 ± 0.004°
• γ: 90°
• Cell volume: 4092.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No