Information card for entry 4085904

Structure parameters

• Formula: C38 H30 Cl4 Ni O P2
• Calculated formula: C38 H30 Cl4 Ni O P2
• SMILES: [Ni]1(Cl)(Cl)[P](c2ccccc2C(=O)c2ccccc2[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl
• Title of publication: Coordination of a Diphosphine‒Ketone Ligand to Ni(0), Ni(I), and Ni(II): Reduction-Induced Coordination
• Authors of publication: Saes, Bartholomeus W. H.; Verhoeven, Dide G. A.; Lutz, Martin; Klein Gebbink, Robertus J. M.; Moret, Marc-Etienne
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 12
• Pages of publication: 2710
• a: 9.62126 ± 0.00017 Å
• b: 18.4902 ± 0.0004 Å
• c: 20.0628 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3569.15 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0314
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No