Information card for entry 4103023

Structure parameters

• Formula: C85 H93 F9 N10 O11 S6 Zn3
• Calculated formula: C85 H93 F9 N10 O11 S6 Zn3
• SMILES: [Zn]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.CN(=O)=O
• 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: 8.19913 ± 0.00015 Å
• b: 18.9654 ± 0.0003 Å
• c: 29.7683 ± 0.0004 Å
• α: 84.8769 ± 0.0012°
• β: 82.5395 ± 0.0014°
• γ: 79.5386 ± 0.0014°
• Cell volume: 4503.22 ± 0.13 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No