Information card for entry 1515285

Structure parameters

• Formula: C62 H91 B2 F8 N5 Ni O4 P4
• Calculated formula: C62 H91 B2 F8 N5 Ni O4 P4
• Title of publication: Formate oxidation via β-deprotonation in [Ni(PR2NR′2)2(CH3CN)]2+ complexes
• Authors of publication: Seu, Candace S.; Appel, Aaron M.; Doud, Michael D.; DuBois, Daniel L.; Kubiak, Clifford P.
• Journal of publication: Energy & Environmental Science
• Year of publication: 2012
• Journal volume: 5
• Journal issue: 4
• Pages of publication: 6480
• a: 19.9269 ± 0.001 Å
• b: 15.0019 ± 0.0008 Å
• c: 21.745 ± 0.0011 Å
• α: 90°
• β: 102.643 ± 0.0007°
• γ: 90°
• Cell volume: 6342.9 ± 0.6 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MOKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No