Information card for entry 4114041

Structure parameters

• Formula: C45 H48 B2 F8 N Ni P3
• Calculated formula: C45 H48 B2 F8 N Ni P3
• SMILES: [B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[Ni]12(=C(Nc3c(C)cccc3C)CC)[P](CC[P]2(CC[P]1(c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Hydrocarbation Chemistry Proceeding from Nickel Carbenes
• Authors of publication: Hongyi Hou; Peter K. Gantzel; Clifford P. Kubiak
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 9564 - 9565
• a: 12.995 ± 0.003 Å
• b: 16.378 ± 0.004 Å
• c: 20.711 ± 0.005 Å
• α: 90°
• β: 98.177 ± 0.004°
• γ: 90°
• Cell volume: 4363.2 ± 1.8 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: 0.0636
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No