Information card for entry 1532454

Structure parameters

• Formula: C15 H28 Fe N2 O6 S2
• Calculated formula: C15 H28 Fe N2 O6 S2
• SMILES: [Fe]12345[S](CC[N]65CCC[N]4(CC[S]1CC(=O)O2)CC6)CC(=O)O3.OC.OC
• Title of publication: The ligand unwrapping/rewrapping pathway that exchanges metals in S-acetylated, hexacoordinate N2S2O2complexes
• Authors of publication: Denny, J. A.; Foley, W. S.; Todd, A. D.; Darensbourg, M. Y.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 12
• Pages of publication: 7079
• a: 7.486 ± 0.007 Å
• b: 8.04 ± 0.008 Å
• c: 16.74 ± 0.016 Å
• α: 78.165 ± 0.013°
• β: 82.235 ± 0.013°
• γ: 86.603 ± 0.013°
• Cell volume: 976.6 ± 1.6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0814
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1555
• Weighted residual factors for all reflections included in the refinement: 0.1647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No