Information card for entry 4087751

Structure parameters

• Formula: C31 H40 F3 N Ni O4 P2 S
• Calculated formula: C31 H40 F3 N Ni O4 P2 S
• SMILES: [Ni]123([P](c4c([c]53[cH]2c(c[nH+]c5)c2c([P]1(C(C)C)C(C)C)cccc2)cccc4)(C(C)C)C(C)C)C#[O].S(=O)(=O)([O-])C(F)(F)F
• 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: 12.7394 ± 0.0014 Å
• b: 15.276 ± 0.0017 Å
• c: 16.7217 ± 0.0019 Å
• α: 90°
• β: 101.186 ± 0.002°
• γ: 90°
• Cell volume: 3192.3 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 99.98 K
• Number of distinct elements: 8
• 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: 0.0318
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections included in the refinement: 0.0671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No