Information card for entry 4344093

Structure parameters

• Formula: C66 H74 F7 N4 Ni O2 P5
• Calculated formula: C66 H74 F7 N4 Ni O2 P5
• SMILES: [Ni]12(P3N(c4c(C)cc(C)cc4C)CCN3c3ccccc3[P]1(c1ccccc1)c1ccccc1)[P]1(F)N(c3c(C)cc(C)cc3C)CCN1c1ccccc1[P]2(c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-].O1CCCC1.O1CCCC1
• 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: 11.4847 ± 0.0003 Å
• b: 22.593 ± 0.0006 Å
• c: 24.5214 ± 0.0006 Å
• α: 90°
• β: 102.408 ± 0.0012°
• γ: 90°
• Cell volume: 6214 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0517
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for all reflections: 0.0912
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9781
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No