Information card for entry 1517027

Structure parameters

• Common name: (PNP)NiMe
• Formula: C31 H51 N Ni O P2
• Calculated formula: C31 H51 N Ni O P2
• SMILES: [Ni]12([P](c3cc(ccc3N2c2c([P]1(C(C)C)C(C)C)cc(cc2)C)C)(C(C)C)C(C)C)C.C1CCCO1
• 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: 19.2355 ± 0.0009 Å
• b: 11.6533 ± 0.0005 Å
• c: 14.8149 ± 0.0007 Å
• α: 90°
• β: 110.899 ± 0.002°
• γ: 90°
• Cell volume: 3102.4 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0441
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No