Information card for entry 4114044

Structure parameters

• Formula: C49 H54 B2 F8 N Ni P3
• Calculated formula: C49 H54 B2 F8 N Ni P3
• SMILES: [Ni]12(=C(Nc3c(cccc3C)C)C3CCCCC3)[P](c3ccccc3)(CC[P]1(c1ccccc1)c1ccccc1)CC[P]2(c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• 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: 11.438 ± 0.002 Å
• b: 12.049 ± 0.002 Å
• c: 17.182 ± 0.003 Å
• α: 100.544 ± 0.003°
• β: 93.697 ± 0.003°
• γ: 93.104 ± 0.003°
• Cell volume: 2317.9 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1115
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1766
• Weighted residual factors for all reflections included in the refinement: 0.2016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No