Information card for entry 4511776

Structure parameters

• Formula: C36 H55 N Ni O P2
• Calculated formula: C36 H55 N Ni O P2
• SMILES: [Ni]12([P](Cc3n2c(C[P]1(C1CCCCC1)C1CCCCC1)cc3)(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: 18.927 ± 0.003 Å
• b: 18.927 ± 0.003 Å
• c: 19.275 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6904.9 ± 1.9 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 6
• Space group number: 106
• Hermann-Mauguin space group symbol: P 42 b c
• Hall space group symbol: P 4c -2ab
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No