Information card for entry 7028418

Structure parameters

• Formula: C46 H91 B2 F8 N5 Ni O4 P4
• Calculated formula: C46 H91 B2 F8 N5 Ni O4 P4
• Title of publication: Controlling proton movement: electrocatalytic oxidation of hydrogen by a nickel(ii) complex containing proton relays in the second and outer coordination spheres.
• Authors of publication: Das, Parthapratim; Ho, Ming-Hsun; O'Hagan, Molly; Shaw, Wendy J.; Morris Bullock, R.; Raugei, Simone; Helm, Monte L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 7
• Pages of publication: 2744 - 2754
• a: 10.6652 ± 0.0011 Å
• b: 20.82 ± 0.002 Å
• c: 27.135 ± 0.003 Å
• α: 68.287 ± 0.003°
• β: 89.983 ± 0.003°
• γ: 90.01 ± 0.003°
• Cell volume: 5597.8 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.114
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No