Information card for entry 4344096

Structure parameters

• Formula: C29 H29 Cl3 N2 Ni P2
• Calculated formula: C29 H29 Cl3 N2 Ni P2
• SMILES: [Ni]1(Cl)(Cl)[P]2(Cl)N(c3c(C)cc(C)cc3C)CCN2c2ccccc2[P]1(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: 9.84 ± 0.0005 Å
• b: 10.02 ± 0.0006 Å
• c: 16.7632 ± 0.0009 Å
• α: 93.425 ± 0.003°
• β: 95.166 ± 0.003°
• γ: 114.41 ± 0.002°
• Cell volume: 1490.35 ± 0.14 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: 0.0489
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for all reflections: 0.0792
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No