Information card for entry 2204494

Structure parameters

• Chemical name: Dicarbonylbis(triphenylphosphine)nickel(0)
• Formula: C38 H30 Ni O2 P2
• Calculated formula: C38 H30 Ni O2 P2
• SMILES: c1(ccccc1)[P](c1ccccc1)([Ni](C#[O])([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O])c1ccccc1
• Title of publication: Dicarbonylbis(triphenylphosphine)nickel(0): a redetermination at 90K
• Authors of publication: Moncol, Jan; Gembicky, Milan; Coppens, Phillip
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: m1582 - m1583
• a: 11.7267 ± 0.0004 Å
• b: 8.1512 ± 0.0002 Å
• c: 16.8433 ± 0.0005 Å
• α: 90°
• β: 105.612 ± 0.001°
• γ: 90°
• Cell volume: 1550.6 ± 0.08 ų
• Cell temperature: 90 ± 1 K
• Ambient diffraction temperature: 90 ± 1 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0328
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes