Information card for entry 1517028

Structure parameters

• Common name: (PNP)NiEt
• Formula: C28 H45 N Ni P2
• Calculated formula: C28 H45 N Ni P2
• SMILES: [Ni]12(N(c3c([P]1(C(C)C)C(C)C)cc(cc3)C)c1c([P]2(C(C)C)C(C)C)cc(cc1)C)CC
• 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: 10.5204 ± 0.0008 Å
• b: 11.0371 ± 0.0008 Å
• c: 12.559 ± 0.001 Å
• α: 79.346 ± 0.004°
• β: 84.731 ± 0.004°
• γ: 71.343 ± 0.004°
• Cell volume: 1357 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1866
• Weighted residual factors for all reflections included in the refinement: 0.1913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No