Information card for entry 7036820

Structure parameters

• Formula: C86 H80 Cl2 N4 Ni3 O P6
• Calculated formula: C86 H80 Cl2 N4 Ni3 O P6
• SMILES: [Ni]12345[Ni]678([Ni]91([Cl]2)([Cl]3)[P]18N(c2c([P]7(c3ccccc3)c3ccccc3)cccc2)CCN1c1ccccc1[P]9(c1ccccc1)c1ccccc1)[P]15N(c2c([P]4(c3ccccc3)c3ccccc3)cccc2)CCN1c1ccccc1[P]6(c1ccccc1)c1ccccc1.O(CC)CC.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: 31.6465 ± 0.0007 Å
• b: 31.6465 ± 0.0007 Å
• c: 30.383 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 30428.6 ± 1.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 7
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for all reflections: 0.0959
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No