Information card for entry 4103022

Structure parameters

• Formula: C28 H30 F3 Fe N3 O3 S2
• Calculated formula: C28 H30 F3 Fe N3 O3 S2
• SMILES: [Fe]123(Sc4ccccc4[N]1=C(C)c1cccc(C(C)=[N]3c3c(cccc3C(C)C)C(C)C)[n]21)OS(=O)(=O)C(F)(F)F
• Title of publication: Iron(II)-Thiolate S-Oxygenation by O2: Synthetic Models of Cysteine Dioxygenase
• Authors of publication: Yunbo Jiang; Leland R. Widger; Gary D. Kasper; Maxime A. Siegler; David P. Goldberg
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 12214 - 12215
• a: 18.8432 ± 0.0004 Å
• b: 19.1963 ± 0.0003 Å
• c: 8.27657 ± 0.00018 Å
• α: 90°
• β: 101.465 ± 0.002°
• γ: 90°
• Cell volume: 2934.06 ± 0.1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.061
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No