Information card for entry 4086808

Structure parameters

• Formula: C19 H32 Ni O2 P2 S2
• Calculated formula: C19 H32 Ni O2 P2 S2
• SMILES: [Ni]12([P](Oc3c2c(O[P]1(C(C)C)C(C)C)ccc3)(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: 10.2877 ± 0.0002 Å
• b: 12.4849 ± 0.0003 Å
• c: 18.357 ± 0.0004 Å
• α: 90°
• β: 90.553 ± 0.001°
• γ: 90°
• Cell volume: 2357.68 ± 0.09 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No