Information card for entry 4305509

Structure parameters

• Formula: C24 H19 N5 Pd S
• Calculated formula: C24 H19 N5 Pd S
• SMILES: Cc1csc2N=c3c4ccccc4c4n3[Pd](c3c(N=4)c(ccc3)C)([n]1=2)[n]1ccccc1
• Title of publication: Palladium(II) Complexes of Unsymmetrical CNN Pincer Ligands
• Authors of publication: Martin Bröring; Christian Kleeberg; Silke Köhler
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 6404 - 6412
• a: 12.737 ± 0.004 Å
• b: 12.633 ± 0.007 Å
• c: 17.184 ± 0.006 Å
• α: 90°
• β: 130.34 ± 0.02°
• γ: 90°
• Cell volume: 2107.5 ± 1.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• 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: 0.0692
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0544
• Weighted residual factors for all reflections included in the refinement: 0.0603
• Goodness-of-fit parameter for all reflections included in the refinement: 0.767
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No