Information card for entry 4103021

Structure parameters

• Formula: C28 H32 Cl3 Fe N3 O3 S
• Calculated formula: C28 H32 Cl3 Fe N3 O3 S
• SMILES: [Fe]123(Cl)[N](c4c(S(=O)(=O)O3)cccc4)=C(C)c3cccc(C(C)=[N]2c2c(cccc2C(C)C)C(C)C)[n]13.C(Cl)Cl
• 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: 8.50004 ± 0.00012 Å
• b: 15.59226 ± 0.00017 Å
• c: 11.79506 ± 0.00017 Å
• α: 90°
• β: 107.735 ± 0.0015°
• γ: 90°
• Cell volume: 1488.97 ± 0.04 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No