Information card for entry 1517024

Structure parameters

• Common name: compound4
• Formula: C37 H48 N Ni O P2
• Calculated formula: C37 H48 N Ni O P2
• SMILES: [Ni]12([P](c3c(N2c2ccc(cc2[P]1(C(C)C)C(C)C)C)ccc(c3)C)(C(C)C)C(C)C)C#[O].c12c(cccc1)cccc2
• 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: 12.292 ± 0.003 Å
• b: 9.621 ± 0.0019 Å
• c: 28.336 ± 0.006 Å
• α: 90°
• β: 92.9 ± 0.03°
• γ: 90°
• Cell volume: 3346.8 ± 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: 0.0637
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.161
• Weighted residual factors for all reflections included in the refinement: 0.1672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.62998 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No