Information card for entry 4087754

Structure parameters

• Formula: C30 H39 N Ni O P2
• Calculated formula: C30 H39 N Ni O P2
• SMILES: [Ni]12([P](c3c(c4cncc([cH]24)c2c([P]1(C(C)C)C(C)C)cccc2)cccc3)(C(C)C)C(C)C)C#[O]
• Title of publication: Tuning of Metal Complex Electronics and Reactivity by Remote Lewis Acid Binding to π-Coordinated Pyridine Diphosphine Ligands
• Authors of publication: Horak, Kyle T.; VanderVelde, David G.; Agapie, Theodor
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 19
• Pages of publication: 4753
• a: 11.5436 ± 0.0005 Å
• b: 15.7065 ± 0.0006 Å
• c: 15.3374 ± 0.0005 Å
• α: 90°
• β: 90.135 ± 0.002°
• γ: 90°
• Cell volume: 2780.81 ± 0.18 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0471
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No