Information card for entry 4514350

Structure parameters

• Formula: C46 H38 F12 Fe2 N10 O15 S4
• Calculated formula: C46 H38 F12 Fe2 N10 O15 S4
• Title of publication: Catalytic Activity of an Iron-Based Water Oxidation Catalyst: Substrate Effects of Graphitic Electrodes.
• Authors of publication: Kottrup, Konstantin G.; D'Agostini, Silvia; van Langevelde, Phebe H.; Siegler, Maxime A.; Hetterscheid, Dennis G. H.
• Journal of publication: ACS catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 1052 - 1061
• a: 11.9405 ± 0.0005 Å
• b: 12.2853 ± 0.0004 Å
• c: 20.3054 ± 0.0006 Å
• α: 103.183 ± 0.003°
• β: 102.56 ± 0.003°
• γ: 98.477 ± 0.003°
• Cell volume: 2769.26 ± 0.18 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 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: 0.0709
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No