Information card for entry 1532456

Structure parameters

• Formula: C11 H24 N2 O2 S2
• Calculated formula: C11 H24 N2 O2 S2
• SMILES: S(CO)CCN1CCN(CCSCO)CCC1
• 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: 9.6252 ± 0.0008 Å
• b: 12.3461 ± 0.001 Å
• c: 12.2335 ± 0.001 Å
• α: 90°
• β: 103.606 ± 0.004°
• γ: 90°
• Cell volume: 1413 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.074
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1657
• Weighted residual factors for all reflections included in the refinement: 0.1731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No