Information card for entry 4312821

Structure parameters

• Formula: C20 H18 N2 O Pd S3
• Calculated formula: C20 H18 N2 O Pd S3
• SMILES: [Pd]12([n]3cccc4ccc5ccc[n]2c5c34)Sc2ccccc2S1.S(=O)(C)C
• Title of publication: Synthesis, Characterization, and Crystal Structure of the Pd(phen)(bdt) Complex. A DFT and TDDFT Study of Its Ground Electronic and Excited States Compared to Those of Analogous Complexes
• Authors of publication: Christodoulos Makedonas; Christiana A. Mitsopoulou; Fernando J. Lahoz; Ana I. Balana
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 8853 - 8865
• a: 11.281 ± 0.004 Å
• b: 20.498 ± 0.008 Å
• c: 8.374 ± 0.003 Å
• α: 90°
• β: 90.234 ± 0.008°
• γ: 90°
• Cell volume: 1936.4 ± 1.2 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: 0.0978
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1495
• Weighted residual factors for all reflections included in the refinement: 0.1638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No