Information card for entry 4511777

Structure parameters

• Formula: C36 H31 N Ni O P2
• Calculated formula: C36 H31 N Ni O P2
• SMILES: [Ni]12([P](c3ccccc3)(Cc3n2c(cc3)C[P]1(c1ccccc1)c1ccccc1)c1ccccc1)Oc1ccccc1
• 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: 14.1636 ± 0.0008 Å
• b: 11.3071 ± 0.0005 Å
• c: 18.0536 ± 0.0012 Å
• α: 90°
• β: 90.216 ± 0.006°
• γ: 90°
• Cell volume: 2891.2 ± 0.3 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No