Information card for entry 4087749

Structure parameters

• Formula: C65 H85 F3 N2 Ni2 O3 P4 S
• Calculated formula: C65 H85 F3 N2 Ni2 O3 P4 S
• SMILES: [Ni]123[P](c4c(c5c[n]([Ni]678[P](C(C)C)(c9c(c%10c[nH+]c[c]7([cH]8%10)c7ccccc7[P]6(C(C)C)C(C)C)cccc9)C(C)C)c[c]2([cH]35)c2c([P]1(C(C)C)C(C)C)cccc2)cccc4)(C(C)C)C(C)C.S(=O)(=O)([O-])C(F)(F)F.c1ccccc1
• 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: 20.003 ± 0.003 Å
• b: 13.924 ± 0.002 Å
• c: 22.832 ± 0.004 Å
• α: 90°
• β: 99.777 ± 0.004°
• γ: 90°
• Cell volume: 6266.8 ± 1.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0856
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No