Information card for entry 4105941

Structure parameters

• Formula: C68 H80 B2 F8 N4 Ni O2 P4
• Calculated formula: C68 H80 B2 F8 N4 Ni O2 P4
• SMILES: [Ni]12([P]3(c4ccccc4)CN(c4ccc(cc4)C)C[P]1(c1ccccc1)CN(c1ccc(cc1)C)C3)[P]1(c3ccccc3)CN(c3ccc(cc3)C)C[P]2(c2ccccc2)CN(c2ccc(cc2)C)C1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O1CCCC1.O1CCCC1
• Title of publication: [Ni(PPh2NC6H4X2)2]2+ Complexes as Electrocatalysts for H2 Production: Effect of Substituents, Acids, and Water on Catalytic Rates
• Authors of publication: Uriah J. Kilgore; John A. S. Roberts; Douglas H. Pool; Aaron M. Appel; Michael P. Stewart; M. Rakowski DuBois; William G. Dougherty; W. Scott Kassel; R. Morris Bullock; Daniel L. DuBois
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 5861 - 5872
• a: 17.212 ± 0.0007 Å
• b: 21.4165 ± 0.0009 Å
• c: 17.7094 ± 0.0007 Å
• α: 90°
• β: 99.615 ± 0.001°
• γ: 90°
• Cell volume: 6436.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0777
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No