Information card for entry 4107090

Structure parameters

• Formula: C34 H36 N8 Ni2
• Calculated formula: C34 H36 N8 Ni2
• SMILES: c1cccc2C=[N]3[C@H]4C([C@H]5N6[C@H]7c8[n](cccc8)[Ni]36([n]12)[Ni]123[n]6ccccc6C=[N]1[C@H]7C([C@H]5N2[C@H]4c1[n]3cccc1)(C)C)(C)C
• Title of publication: Carbon-Carbon Bond Formation from Azaallyl and Imine Couplings about Metal-Metal Bonds
• Authors of publication: Elliott B. Hulley; Peter T. Wolczanski; Emil B. Lobkovsky
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 18058 - 18061
• a: 15.4762 ± 0.0009 Å
• b: 15.4762 ± 0.0009 Å
• c: 23.6634 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5667.7 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 110
• Hermann-Mauguin space group symbol: I 41 c d
• Hall space group symbol: I 4bw -2c
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No