Information card for entry 4500227

Structure parameters

• Formula: C13 H11 I N2 Pd S
• Calculated formula: C13 H11 I N2 Pd S
• SMILES: I[Pd]12c3c(N=[N]2c2c([S]1C)cccc2)cccc3
• 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: 8.765 ± 0.002 Å
• b: 11.551 ± 0.001 Å
• c: 14.331 ± 0.014 Å
• α: 90°
• β: 106.951 ± 0.017°
• γ: 90°
• Cell volume: 1387.9 ± 1.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0584
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.27
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No