Information card for entry 7710456

Structure parameters

• Formula: C17 H26 Cl2 Fe N3 O S2
• Calculated formula: C17 H26 Cl2 Fe N3 O S2
• SMILES: [Fe]12(Cl)(Cl)[NH]3CCS[C@@]3(c3[n]1c(ccc3)[C@@]1(SCC[NH]21)C)C.O=CN(C)C
• Title of publication: Cluster Self-Assembly and Anion Binding by Metal Complexes of Non-Innocent Thiazolidinyl-Thiolate Ligands
• Authors of publication: Riffel, Madeline N.; Siegel, Lukas; Oliver, Allen Grayson; Tsui, Emily Y.
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 7.3772 ± 0.0005 Å
• b: 11.7069 ± 0.0008 Å
• c: 12.713 ± 0.0008 Å
• α: 79.604 ± 0.002°
• β: 83.267 ± 0.002°
• γ: 81.096 ± 0.002°
• Cell volume: 1062.39 ± 0.12 ų
• Cell temperature: 119.99 K
• Ambient diffraction temperature: 119.99 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: 0.0385
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No