Information card for entry 4500234

Structure parameters

• Formula: C14 H13 Br N2 Pd S
• Calculated formula: C14 H13 Br N2 Pd S
• SMILES: [Pd]12(c3cc(C)ccc3N=[N]2c2c([S]1C)cccc2)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: 7.421 ± 0.002 Å
• b: 8.975 ± 0.003 Å
• c: 11.242 ± 0.003 Å
• α: 106.21 ± 0.004°
• β: 93.895 ± 0.005°
• γ: 97.039 ± 0.004°
• Cell volume: 709.5 ± 0.4 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: 0.0283
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No