Information card for entry 4500237

Structure parameters

• Formula: C15 H15 Br N2 Pd S
• Calculated formula: C15 H15 Br N2 Pd S
• SMILES: [Pd]12(c3c(N=[N]2c2c([S]1CC)cccc2)ccc(c3)C)Br
• 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: 18.713 ± 0.005 Å
• b: 11.191 ± 0.003 Å
• c: 16.218 ± 0.004 Å
• α: 90°
• β: 114 ± 0.004°
• γ: 90°
• Cell volume: 3102.7 ± 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: 0.0462
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No