Information card for entry 4340190

Structure parameters

• Formula: C21 H20 Cl N3 O Pd S3
• Calculated formula: C21 H20 Cl N3 O Pd S3
• SMILES: [Pd]12(SC(c3[n]2c(ccc3)C(=[S]1)Nc1ccccc1)=Nc1ccccc1)Cl.S(=O)(C)C
• Title of publication: Thioamide pincer ligands with charge versatility.
• Authors of publication: Begum, Rowshan Ara; Powell, Douglas; Bowman-James, Kristin
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 3
• Pages of publication: 964 - 966
• a: 9.5631 ± 0.0012 Å
• b: 24.223 ± 0.003 Å
• c: 9.6097 ± 0.0012 Å
• α: 90°
• β: 91.259 ± 0.003°
• γ: 90°
• Cell volume: 2225.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0248
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.0619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No