Information card for entry 4319846

Structure parameters

• Formula: C37.5 H54 Cl F3 Fe N4 O5 S
• Calculated formula: C37 H53 F3 Fe N4 O5 S
• SMILES: [Fe]1234([OH]c5c(O1)c(cc(c5)C(C)(C)C)C(C)(C)C)[N]([C@H]1CCCC[C@@H]1[N]2(C)Cc1[n]4c(ccc1)C)(C)Cc1[n]3c(ccc1)C.S(=O)(=O)([O-])C(F)(F)F.[Fe]1234([OH]c5c(O1)c(cc(c5)C(C)(C)C)C(C)(C)C)[N]([C@@H]1CCCC[C@H]1[N]2(C)Cc1[n]4c(ccc1)C)(C)Cc1[n]3c(ccc1)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Models for Extradiol Cleaving Catechol Dioxygenases: Syntheses, Structures, and Reactivities of Iron(II)-Monoanionic Catecholate Complexes
• Authors of publication: Du-Hwan Jo; Yu-Min Chiou; Lawrence Que
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 3181 - 3190
• a: 10.3726 ± 0.0005 Å
• b: 21.903 ± 0.001 Å
• c: 17.6723 ± 0.0008 Å
• α: 90°
• β: 97.121 ± 0.001°
• γ: 90°
• Cell volume: 3984 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• 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: 0.0529
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for all reflections: 0.0965
• Weighted residual factors for significantly intense reflections: 0.0909
• Goodness-of-fit parameter for all reflections: 1.071
• Goodness-of-fit parameter for significantly intense reflections: 1.151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No