Information card for entry 4500231

Structure parameters

• Formula: C13 H10 Br Cl N2 Pd S
• Calculated formula: C13 H10 Br Cl N2 Pd S
• SMILES: c12N=[N]3[Pd](c1cc(Cl)cc2)(Br)[S](c1c3cccc1)C
• 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: 7.4604 ± 0.0009 Å
• b: 8.9195 ± 0.001 Å
• c: 11.2089 ± 0.0013 Å
• α: 106.434 ± 0.002°
• β: 93.494 ± 0.003°
• γ: 96.418 ± 0.002°
• Cell volume: 707.56 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.212
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No