Information card for entry 7039544

Structure parameters

• Formula: C21 H25 Cl2 N3 Pd S
• Calculated formula: C21 H25 Cl2 N3 Pd S
• SMILES: [Pd]1(Cl)(Cl)[S](c2ccccc2)Cc2[n]1nn(c2)c1c(cccc1C(C)C)C(C)C
• Title of publication: 'Click' generated 1,2,3-triazole based organosulfur/selenium ligands and their Pd(ii) and Ru(ii) complexes: their synthesis, structure and catalytic applications.
• Authors of publication: Kumar, Satyendra; Saleem, Fariha; Singh, Ajai K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 28
• Pages of publication: 11445 - 11458
• a: 8.6557 ± 0.0019 Å
• b: 13.346 ± 0.003 Å
• c: 21.148 ± 0.005 Å
• α: 94.225 ± 0.005°
• β: 92.885 ± 0.004°
• γ: 106.421 ± 0.005°
• Cell volume: 2330.5 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1416
• Residual factor for significantly intense reflections: 0.0987
• Weighted residual factors for significantly intense reflections: 0.1665
• Weighted residual factors for all reflections included in the refinement: 0.1822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No