Information card for entry 7036821

Structure parameters

• Formula: C76 H64 N4 Ni2 P6
• Calculated formula: C76 H64 N4 Ni2 P6
• SMILES: c1(ccccc1)[P]1(c2ccccc2)c2ccccc2N2[P]34[Ni]561[P]17N(c8c([P](c9ccccc9)(c9ccccc9)[Ni]457[P](c4ccccc4)(c4ccccc4)c4ccccc4N3CC2)cccc8)CCN1c1c([P]6(c2ccccc2)c2ccccc2)cccc1
• Title of publication: N-heterocyclic phosphenium and phosphido nickel complexes supported by a pincer ligand framework.
• Authors of publication: Evers-McGregor, Deirdra A; Bezpalko, Mark W.; Foxman, Bruce M.; Thomas, Christine M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 5
• Pages of publication: 1918 - 1929
• a: 16.6009 ± 0.0008 Å
• b: 16.6009 ± 0.0008 Å
• c: 25.9072 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7139.8 ± 0.7 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 120
• Hermann-Mauguin space group symbol: I -4 c 2
• Hall space group symbol: I -4 -2c
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for all reflections: 0.1284
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9777
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No