Information card for entry 4344094

Structure parameters

• Formula: C59 H67 B N2 Ni P4
• Calculated formula: C59 H67 B N2 Ni P4
• SMILES: [Ni]1(P2N(c3c(C)cc(C)cc3C)CCN2c2ccccc2[P]1(c1ccccc1)c1ccccc1)([P](C)(C)C)[P](C)(C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Use of a Bidentate Ligand Featuring an N-Heterocyclic Phosphenium Cation (NHP(+)) to Systematically Explore the Bonding of NHP(+) Ligands with Nickel.
• Authors of publication: Bezpalko, Mark W.; Foxman, Bruce M.; Thomas, Christine M.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 17
• Pages of publication: 8717 - 8726
• a: 11.3748 ± 0.0008 Å
• b: 13.7889 ± 0.001 Å
• c: 17.609 ± 0.0013 Å
• α: 86.294 ± 0.004°
• β: 72.347 ± 0.003°
• γ: 89.498 ± 0.003°
• Cell volume: 2626.2 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for all reflections: 0.0848
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0184
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No