Information card for entry 4111826

Structure parameters

• Formula: C71.5 H94 B4 Br2 Cl7 N6
• Calculated formula: C71.5 H94 B4 Br2 Cl7 N6
• 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: 11.944 ± 0.0006 Å
• b: 17.842 ± 0.0009 Å
• c: 19.7133 ± 0.0009 Å
• α: 103.595 ± 0.001°
• β: 95.237 ± 0.001°
• γ: 106.397 ± 0.001°
• Cell volume: 3860.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0911
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No