Information card for entry 1517032

Structure parameters

• Common name: (PNP)NiCOtBu
• Formula: C31 H49 N Ni O P2
• Calculated formula: C31 H49 N Ni O P2
• SMILES: C(=O)(C(C)(C)C)[Ni]12N(c3c(cc(cc3)C)[P]2(C(C)C)C(C)C)c2c(cc(cc2)C)[P]1(C(C)C)C(C)C
• Title of publication: Transmethylation of a four-coordinate nickel(i) monocarbonyl species with methyl iodide
• Authors of publication: Yoo, Changho; Oh, Seohee; Kim, Jin; Lee, Yunho
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 10
• Pages of publication: 3853
• a: 12.11 ± 0.002 Å
• b: 13.584 ± 0.003 Å
• c: 19.335 ± 0.004 Å
• α: 90°
• β: 106.49 ± 0.03°
• γ: 90°
• Cell volume: 3049.8 ± 1.2 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: 0.0349
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No