Information card for entry 4105942

Structure parameters

• Formula: C62 H67 B2 F8 N5 Ni O4 P4
• Calculated formula: C62 H67 B2 F8 N5 Ni O4 P4
• SMILES: [Ni]12([P]3(c4ccccc4)CN(c4ccc(OC)cc4)C[P]1(c1ccccc1)CN(c1ccc(OC)cc1)C3)[P]1(c3ccccc3)CN(c3ccc(OC)cc3)C[P]2(c2ccccc2)CN(c2ccc(OC)cc2)C1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].N#CC
• 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: 22.5412 ± 0.0012 Å
• b: 13.4356 ± 0.0008 Å
• c: 22.365 ± 0.0012 Å
• α: 90°
• β: 118.716 ± 0.003°
• γ: 90°
• Cell volume: 5940.3 ± 0.6 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2907
• Residual factor for significantly intense reflections: 0.0828
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.178
• Goodness-of-fit parameter for all reflections included in the refinement: 0.897
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No