Information card for entry 4500229

Structure parameters

• Formula: C15 H14 Cl N3 O4 Pd S
• Calculated formula: C15 H14 Cl N3 O4 Pd S
• SMILES: [Pd]12(c3c(N=[N]2c2c([S]1C)cccc2)cccc3)[N]#CC.Cl(=O)(=O)(=O)[O-]
• Title of publication: Link between Isostructurality, Polymorphism, and Weak Interactions in Palladacycle Crystals: Chemical Insight
• Authors of publication: Singh, Amit; Ramanan, Arunachalam; Bandyopadhyay, Debkumar
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 7
• Pages of publication: 2743
• a: 13.571 ± 0.002 Å
• b: 6.8775 ± 0.0011 Å
• c: 19.372 ± 0.003 Å
• α: 90°
• β: 100.397 ± 0.003°
• γ: 90°
• Cell volume: 1778.4 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0968
• Residual factor for significantly intense reflections: 0.0888
• Weighted residual factors for significantly intense reflections: 0.1647
• Weighted residual factors for all reflections included in the refinement: 0.1682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.28
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No