Information card for entry 4081357

Structure parameters

• Formula: C36 H31 N Ni P2
• Calculated formula: C36 H31 N Ni P2
• SMILES: [Ni]12([P](c3ccccc3)(c3ccccc3)Cc3n2c(C[P]1(c1ccccc1)c1ccccc1)cc3)c1ccccc1
• Title of publication: Synthesis, Characterization, and Catalytic Activity of Nickel(II) Alkyl Complexes Supported by Pyrrole‒Diphosphine Ligands
• Authors of publication: Venkanna, Gopaladasu T.; Tammineni, Swetha; Arman, Hadi D.; Tonzetich, Zachary J.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 16
• Pages of publication: 4656
• a: 10.0884 ± 0.0008 Å
• b: 15.2791 ± 0.0013 Å
• c: 19.3095 ± 0.0017 Å
• α: 90°
• β: 102.637 ± 0.0015°
• γ: 90°
• Cell volume: 2904.3 ± 0.4 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 5
• 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: 0.0296
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No