Information card for entry 4123461

Structure parameters

• Formula: C32 H24 F6 Fe N4 O6 S2
• Calculated formula: C32 H24 F6 Fe N4 O6 S2
• SMILES: [Fe]123([n]4c(C[N]3(Cc3[n]1c1c(cc3)cccc1)Cc1[n]2c2c(cc1)cccc2)ccc1ccccc41)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
• Title of publication: Modeling TauD-J: A High-Spin Nonheme Oxoiron(IV) Complex with High Reactivity toward C-H Bonds.
• Authors of publication: Biswas, Achintesh N.; Puri, Mayank; Meier, Katlyn K.; Oloo, Williamson N.; Rohde, Gregory T.; Bominaar, Emile L.; Münck, Eckard; Que, Jr, Lawrence
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 7
• Pages of publication: 2428 - 2431
• a: 11.0386 ± 0.0009 Å
• b: 14.1263 ± 0.0011 Å
• c: 21.5894 ± 0.0017 Å
• α: 90°
• β: 103.653 ± 0.001°
• γ: 90°
• Cell volume: 3271.4 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0567
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No