Information card for entry 4081998

Structure parameters

• Common name: (PNP)NiOCHO
• Formula: C27 H41 N Ni O2 P2
• Calculated formula: C27 H41 N Ni O2 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)OC=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: 16.793 ± 0.003 Å
• b: 16.677 ± 0.003 Å
• c: 9.6628 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2706.1 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1233
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.0621
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 0.715
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No