Information card for entry 4117735

Structure parameters

• Formula: C60 H57 B Cl F6 Fe N7 O Sb
• Calculated formula: C60 H57 B Cl F6 Fe N7 O Sb
• SMILES: [Sb](F)(F)(F)(F)([F-])F.[Fe]123(Oc4c(N3)cc(cc4C(C)(C)C)C(C)(C)C)[n]3n(c(cc3c3ccccc3)c3ccccc3)[BH](n3[n]1c(cc3c1ccccc1)c1ccccc1)n1[n]2c(cc1c1ccccc1)c1ccccc1.ClCCCl
• Title of publication: A Synthetic Model of the Putative Fe(II)-Iminobenzosemiquinonate Intermediate in the Catalytic Cycle of o-Aminophenol Dioxygenases
• Authors of publication: Michael M. Bittner; Sergey V. Lindeman; Adam T. Fiedler
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 5460 - 5463
• a: 39.237 ± 0.0012 Å
• b: 13.8346 ± 0.0004 Å
• c: 20.7143 ± 0.0005 Å
• α: 90°
• β: 97.218 ± 0.003°
• γ: 90°
• Cell volume: 11155.2 ± 0.5 ų
• Cell temperature: 101.1 K
• Ambient diffraction temperature: 101.1 K
• Number of distinct elements: 9
• 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: 0.1115
• Residual factor for significantly intense reflections: 0.0831
• Weighted residual factors for significantly intense reflections: 0.2089
• Weighted residual factors for all reflections included in the refinement: 0.2331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No