Information card for entry 4085906

Structure parameters

• Formula: C37 H28 Cl Ni O P2
• Calculated formula: C37 H28 Cl Ni O P2
• SMILES: [Ni]123(Cl)[P](c4ccccc4[C]3(=[O]2)c2ccccc2[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 9.8635 ± 0.0003 Å
• b: 35.4023 ± 0.0014 Å
• c: 17.372 ± 0.0005 Å
• α: 90°
• β: 93.34 ± 0.001°
• γ: 90°
• Cell volume: 6055.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No