Information card for entry 4511774

Structure parameters

• Formula: C22 H42 Cl N Ni P2
• Calculated formula: C22 H42 Cl N Ni P2
• SMILES: [P]1([Ni]2([P](Cc3n2c(cc3)C1)(C(C)(C)C)C(C)(C)C)Cl)(C(C)(C)C)C(C)(C)C
• 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: 11.354 ± 0.004 Å
• b: 14.53 ± 0.005 Å
• c: 14.976 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2470.6 ± 1.6 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0712
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No