Information card for entry 4116318

Structure parameters

• Formula: C29 H28 Br2 N2 Ni
• Calculated formula: C29 H28 Br2 N2 Ni
• SMILES: [Ni]1234(=C5N(C=CN5c5c(cc(Br)cc5C)C)c5c(cc(Br)cc5C)C)(C5C=CC=C5)[cH]5[cH]1[cH]2[cH]3[cH]45
• Title of publication: Reactions of Transition-Metal Metallocenes with Stable Carbenes
• Authors of publication: Colin D. Abernethy; Jason A. C. Clyburne; Alan H. Cowley; Richard A. Jones
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 2329 - 2330
• a: 9.456 ± 0.002 Å
• b: 12.088 ± 0.003 Å
• c: 13.02 ± 0.003 Å
• α: 78.44 ± 0.02°
• β: 72.55 ± 0.02°
• γ: 69.8 ± 0.02°
• Cell volume: 1324.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1169
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for all reflections: 0.2179
• Weighted residual factors for significantly intense reflections: 0.183
• Goodness-of-fit parameter for all reflections: 1.069
• Goodness-of-fit parameter for significantly intense reflections: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No