Information card for entry 4327989

Structure parameters

• Formula: C23 H22 Cl N3 O3.5 Pd S
• Calculated formula: C23 H22 Cl N3 O3.5 Pd S
• 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: 18.3102 ± 0.0006 Å
• b: 18.3102 ± 0.0006 Å
• c: 30.8926 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10357.2 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1833
• Weighted residual factors for all reflections included in the refinement: 0.1848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No