Information card for entry 4327991

Structure parameters

• Formula: C19 H14 Cl N3 Pt S2
• Calculated formula: C19 H14 Cl N3 Pt S2
• SMILES: [Pt]12(SC(c3[n]2c(C(=[S]1)Nc1ccccc1)ccc3)=Nc1ccccc1)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: 22.1884 ± 0.0008 Å
• b: 29.1886 ± 0.0011 Å
• c: 27.9202 ± 0.0011 Å
• α: 90°
• β: 125.248 ± 0.002°
• γ: 90°
• Cell volume: 14767.3 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1276
• Residual factor for significantly intense reflections: 0.0878
• Weighted residual factors for significantly intense reflections: 0.2343
• Weighted residual factors for all reflections included in the refinement: 0.2603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No