Information card for entry 4511781

Structure parameters

• Formula: C30 H51 N Ni P2 S
• Calculated formula: C30 H51 N Ni P2 S
• SMILES: [Ni]12([P](C3CCCCC3)(C3CCCCC3)Cc3n2c(C[P]1(C1CCCCC1)C1CCCCC1)cc3)S
• 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: 10.2239 ± 0.0008 Å
• b: 18.5337 ± 0.0015 Å
• c: 15.7104 ± 0.0012 Å
• α: 90°
• β: 91.024 ± 0.001°
• γ: 90°
• Cell volume: 2976.4 ± 0.4 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 6
• 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: 0.0376
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No