Information card for entry 4086807

Structure parameters

• Formula: C23 H40 Ni O2 P2 S2
• Calculated formula: C23 H40 Ni O2 P2 S2
• SMILES: [Ni]12([P](Oc3c2c(O[P]1(C(C)(C)C)C(C)(C)C)ccc3)(C(C)(C)C)C(C)(C)C)SC=S
• Title of publication: Using CS2 to Probe the Mechanistic Details of Decarboxylation of Bis(phosphinite)-Ligated Nickel Pincer Formate Complexes
• Authors of publication: Ma, Qiang-Qiang; Liu, Ting; Adhikary, Anubendu; Zhang, Jie; Krause, Jeanette A.; Guan, Hairong
• Journal of publication: Organometallics
• Year of publication: 2016
• a: 8.516 ± 0.0001 Å
• b: 11.9625 ± 0.0002 Å
• c: 14.0994 ± 0.0003 Å
• α: 99.675 ± 0.001°
• β: 100.66 ± 0.001°
• γ: 103.827 ± 0.001°
• Cell volume: 1336.31 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No