Information card for entry 4076469

Structure parameters

• Formula: C16 H36 Ni O2 P2 S
• Calculated formula: C16 H36 Ni O2 P2 S
• SMILES: [Ni]12(SCCO[P]1(C(C)C)C(C)C)[P](OCC2)(C(C)C)C(C)C
• Title of publication: Oxidative Addition Reactions of Bis-Aminophosphine and Bis-Phosphinite Nickel(0) Pincer Complexes
• Authors of publication: Sgro, Michael J.; Stephan, Douglas W.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 5
• Pages of publication: 1584
• a: 9.9317 ± 0.0005 Å
• b: 14.2119 ± 0.0008 Å
• c: 14.9303 ± 0.0007 Å
• α: 90°
• β: 98.084 ± 0.001°
• γ: 90°
• Cell volume: 2086.45 ± 0.19 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: 0.0339
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.0675
• 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