Information card for entry 4511780

Structure parameters

• Formula: C30 H46.8 Cl0.2 N Ni O0.8 P2
• Calculated formula: C30 H46.8 Cl0.2 N Ni O0.8 P2
• 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: 10.3866 ± 0.0011 Å
• b: 18.0201 ± 0.0018 Å
• c: 15.5109 ± 0.0015 Å
• α: 90°
• β: 92.576 ± 0.007°
• γ: 90°
• Cell volume: 2900.2 ± 0.5 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 7
• 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: 0.0675
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No