Information card for entry 4117986

Structure parameters

• Formula: C25 H21 Fe N5 O2 S2
• Calculated formula: C25 H21 Fe N5 O2 S2
• SMILES: [Fe]1234(S(=O)(=O)c5c(C[N]3(C(c3cccc[n]13)c1cccc[n]21)Cc1cccc[n]41)cccc5)N=C=S
• Title of publication: Addition of Dioxygen to an N4S(thiolate) Iron(II) Cysteine Dioxygenase Model Gives a Structurally Characterized Sulfinato-Iron(II) Complex
• Authors of publication: Alison C. McQuilken; Yunbo Jiang; Maxime A. Siegler; David P. Goldberg
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 8758 - 8761
• a: 9.3797 ± 0.0003 Å
• b: 18.0863 ± 0.0005 Å
• c: 15.6327 ± 0.0004 Å
• α: 90°
• β: 95.97 ± 0.002°
• γ: 90°
• Cell volume: 2637.61 ± 0.13 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No