Information card for entry 4327990

Structure parameters

• Formula: C15 H23 Cl2 N3 Pt S2
• Calculated formula: C15 H23 Cl2 N3 Pt S2
• SMILES: [Pt]12(Cl)[S]=C(NC(C)(C)C)c3[n]2c(ccc3)C(=[S]1)NC(C)(C)C.[Cl-]
• Title of publication: Molecular Thioamide \λeftarrow→Iminothiolate Switches for Sulfur Mustards
• Authors of publication: Qi-Qiang Wang; Rowshan Ara Begum; Victor W. Day; Kristin Bowman-James
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 760 - 762
• a: 8.6282 ± 0.0003 Å
• b: 9.7397 ± 0.0003 Å
• c: 12.5947 ± 0.0004 Å
• α: 88.865 ± 0.001°
• β: 86.56 ± 0.001°
• γ: 71.381 ± 0.001°
• Cell volume: 1001.21 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0232
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0579
• Weighted residual factors for all reflections included in the refinement: 0.0584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No