Information card for entry 7219600

Structure parameters

• Formula: C18 H13 I N4 Pd
• Calculated formula: C18 H13 I N4 Pd
• SMILES: [Pd]12(I)[N](=Nc3c2cccc3)c2ccccc2[N]1=Nc1ccccc1
• 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: 9.7153 ± 0.0005 Å
• b: 11.3018 ± 0.0005 Å
• c: 15.5241 ± 0.0007 Å
• α: 90°
• β: 93.107 ± 0.002°
• γ: 90°
• Cell volume: 1702.05 ± 0.14 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No