Information card for entry 4500230

Structure parameters

• Formula: C13 H10 Cl2 N2 Pd S
• Calculated formula: C13 H10 Cl2 N2 Pd S
• SMILES: [Pd]12(c3c(N=[N]2c2c([S]1C)cccc2)ccc(c3)Cl)Cl
• 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: 7.369 ± 0.003 Å
• b: 8.716 ± 0.004 Å
• c: 10.981 ± 0.005 Å
• α: 105.397 ± 0.007°
• β: 92.893 ± 0.007°
• γ: 95.948 ± 0.007°
• Cell volume: 674.1 ± 0.5 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: 0.0238
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.255
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No