Information card for entry 4084476

Structure parameters

• Formula: C44 H46 Br N Ni O2 P2
• Calculated formula: C40 H38 Br N Ni O P2
• SMILES: Br[Ni]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)Oc2c(P(=[N]1C(C)(C)C)(c1ccccc1)c1ccccc1)cccc2
• Title of publication: Nickel Complexes Featuring Iminophosphorane‒Phenoxide Ligands for Catalytic Ethylene Dimerization
• Authors of publication: Cheisson, Thibault; Cao, Thi-Phuong-Anh; Le Goff, Xavier F.; Auffrant, Audrey
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 21
• Pages of publication: 6193
• a: 9.656 ± 0.001 Å
• b: 12.252 ± 0.001 Å
• c: 17.162 ± 0.001 Å
• α: 92.016 ± 0.001°
• β: 96.257 ± 0.001°
• γ: 99.969 ± 0.001°
• Cell volume: 1984.8 ± 0.3 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0696
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No