Information card for entry 4082000

Structure parameters

• Common name: (PNPH)Ni(CO)2
• Formula: C28 H41 N Ni O2 P2
• Calculated formula: C28 H41 N Ni O2 P2
• SMILES: [Ni]1([P](C(C)C)(c2cc(ccc2Nc2ccc(cc2[P]1(C(C)C)C(C)C)C)C)C(C)C)(C#[O])C#[O]
• 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: 17.023 ± 0.003 Å
• b: 10.137 ± 0.002 Å
• c: 16.716 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2884.5 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.69999 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No