Information card for entry 4514663

Structure parameters

• Formula: C19 H32 Fe N5 O7 S2
• Calculated formula: C19 H32 Fe N5 O7 S2
• SMILES: [Fe]123(N4S(=O)(=O)CS(=O)(=O)N1C(C(=O)N3c1c(N2C(=O)C4(C)C)cccc1)(C)C)[OH2].[N+](C)(C)(C)C
• Title of publication: Bioinspired, Multidisciplinary, Iterative Catalyst Design Creates the Highest Performance Peroxidase Mimics and the Field of Sustainable Ultradilute Oxidation Catalysis (SUDOC)
• Authors of publication: Warner, Genoa R.; Somasundar, Yogesh; Jansen, Kyle C.; Kaaret, Evan Z.; Weng, Cindy; Burton, Abigail E.; Mills, Matthew R.; Shen, Longzhu Q.; Ryabov, Alexander D.; Pros, Gabrielle; Pintauer, Tomislav; Biswas, Saborni; Hendrich, Michael P.; Taylor, Julia A.; Vom Saal, Frederick S.; Collins, Terrence J.
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 8
• Pages of publication: 7023
• a: 11.986 ± 0.0007 Å
• b: 9.3819 ± 0.0006 Å
• c: 21.7658 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2447.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0853
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 0.627
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No