Information card for entry 4511779

Structure parameters

• Formula: C36 H31 N Ni P2 S
• Calculated formula: C36 H31 N Ni P2 S
• SMILES: [Ni]12([P](c3ccccc3)(c3ccccc3)Cc3n2c(cc3)C[P]1(c1ccccc1)c1ccccc1)Sc1ccccc1
• Title of publication: Catalytic C‒S Cross-Coupling Reactions Employing Ni Complexes of Pyrrole-Based Pincer Ligands
• Authors of publication: Venkanna, Gopaladasu T.; Arman, Hadi D.; Tonzetich, Zachary J.
• Journal of publication: ACS Catalysis
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 9
• Pages of publication: 2941
• a: 10.107 ± 0.004 Å
• b: 17.521 ± 0.008 Å
• c: 17.023 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3015 ± 2 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1045
• 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