Information card for entry 1518781

Structure parameters

• Formula: C63 H59 B F29 Fe N3 P2
• Calculated formula: C63 H59 B F29 Fe N3 P2
• Title of publication: Increasing the rate of hydrogen oxidation without increasing the overpotential: a bio-inspired iron molecular electrocatalyst with an outer coordination sphere proton relay
• Authors of publication: Darmon, Jonathan M.; Kumar, Neeraj; Hulley, Elliott B.; Weiss, Charles J.; Raugei, Simone; Bullock, R. Morris; Helm, Monte L.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 5
• Pages of publication: 2737
• a: 12.7767 ± 0.0005 Å
• b: 13.894 ± 0.0005 Å
• c: 38.0545 ± 0.0013 Å
• α: 90.4567 ± 0.0018°
• β: 92.9881 ± 0.0018°
• γ: 96.475 ± 0.002°
• Cell volume: 6702.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No