Information card for entry 4082003

Structure parameters

• Common name: (PNP)NiCOOMe
• Formula: C34 H49 N Ni O2 P2
• Calculated formula: C33.999 H48.997 N Ni O2 P2
• SMILES: COC(=O)[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.c1ccccc1
• 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: 12.278 ± 0.003 Å
• b: 9.78 ± 0.002 Å
• c: 27.313 ± 0.006 Å
• α: 90°
• β: 93.64 ± 0.03°
• γ: 90°
• Cell volume: 3273.1 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0747
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1495
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.63 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No