Information card for entry 4067083

Structure parameters

• Formula: C37 H30 Ni O3 P2 S
• Calculated formula: C37 H30 Ni O3 P2 S
• SMILES: [Ni]12([P](Oc3c2c(O[P]1(c1ccccc1)c1ccccc1)ccc3)(c1ccccc1)c1ccccc1)Sc1ccc(OC)cc1
• Title of publication: Mechanistic Insights into C−S Cross-Coupling Reactions Catalyzed by Nickel Bis(phosphinite) Pincer Complexes
• Authors of publication: Zhang, Jie; Medley, Christopher M.; Krause, Jeanette A.; Guan, Hairong
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 23
• Pages of publication: 6393
• a: 9.1511 ± 0.0004 Å
• b: 31.4575 ± 0.0012 Å
• c: 13.4446 ± 0.0005 Å
• α: 90°
• β: 125.827 ± 0.002°
• γ: 90°
• Cell volume: 3138 ± 0.2 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: 0.0903
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No