Information card for entry 4066291

Structure parameters

• Formula: C54 H50 Br2 Cl6 Ni P4
• Calculated formula: C54 H50 Br2 Cl6 Ni P4
• SMILES: c1(ccccc1)[P]1([Ni]2([P](c3ccccc3)(c3ccccc3)CC[P]2(c2ccccc2)c2ccccc2)[P](CC1)(c1ccccc1)c1ccccc1)c1ccccc1.[Br-].ClC(Cl)Cl.[Br-].C(Cl)(Cl)Cl
• Title of publication: Synthesis and Reactivity of NiII(Phpy)2(Phpy = 2-Phenylpyridine)†
• Authors of publication: Higgs, Andrew T.; Zinn, Paul J.; Sanford, Melanie S.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 21
• Pages of publication: 5446
• a: 9.8825 ± 0.0002 Å
• b: 12.0388 ± 0.0002 Å
• c: 12.8023 ± 0.0009 Å
• α: 64.596 ± 0.005°
• β: 84.809 ± 0.006°
• γ: 77.073 ± 0.005°
• Cell volume: 1340.96 ± 0.12 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 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: 0.0373
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No