Information card for entry 7219599

Structure parameters

• Formula: C18 H13 Br N4 Pd
• Calculated formula: C18 H13 Br N4 Pd
• SMILES: [Pd]12(c3ccccc3N=[N]1c1ccccc1[N]2=Nc1ccccc1)Br
• Title of publication: Insight into Luminescent Bisazoaromatic CNN Pincer Palladacycle: Synthesis, Structure, Electrochemistry and Some Catalytic Applications in C‒C Coupling
• Authors of publication: Roy, Sima; Pramanik, Shuvam; Ghorui, Tapas; Pramanik, Kausikisankar
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 12.7588 ± 0.0003 Å
• b: 6.8712 ± 0.0002 Å
• c: 19.0666 ± 0.0005 Å
• α: 90°
• β: 93.257 ± 0.001°
• γ: 90°
• Cell volume: 1668.84 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No