Information card for entry 4082002

Structure parameters

• Common name: {(PNP)NiCO}{BF4}
• Formula: C27 H40 B F4 N Ni O P2
• Calculated formula: C27 H40 B F4 N Ni O P2
• SMILES: [Ni]12([P](c3c(N2c2c([P]1(C(C)C)C(C)C)cc(cc2)C)ccc(c3)C)(C(C)C)C(C)C)C#[O].[B](F)(F)(F)[F-]
• Title of publication: Synthesis and Reactivity of Nickel(II) Hydroxycarbonyl Species, NiCOOH-κC
• Authors of publication: Yoo, Changho; Kim, Jin; Lee, Yunho
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 23
• Pages of publication: 7195
• a: 9.7674 ± 0.0007 Å
• b: 11.7304 ± 0.0009 Å
• c: 13.0891 ± 0.001 Å
• α: 87.759 ± 0.004°
• β: 79.411 ± 0.003°
• γ: 89.846 ± 0.003°
• Cell volume: 1473.01 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0328
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No