Information card for entry 7036819

Structure parameters

• Formula: C38 H32 Cl N2 Ni P3
• Calculated formula: C38 H32 Cl N2 Ni P3
• SMILES: [Ni]12(Cl)[P](c3ccccc3)(c3ccccc3)c3ccccc3N3P1N(CC3)c1ccccc1[P]2(c1ccccc1)c1ccccc1
• 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: 9.9478 ± 0.0003 Å
• b: 12.3725 ± 0.0004 Å
• c: 28.7138 ± 0.0009 Å
• α: 87.7587 ± 0.0016°
• β: 82.8945 ± 0.0017°
• γ: 71.3079 ± 0.0016°
• Cell volume: 3321.95 ± 0.18 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: 0.053
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for all reflections: 0.0993
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9885
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No