Information card for entry 7219597

Structure parameters

• Formula: C20 H17 N4 O2.5 Pd
• Calculated formula: C20 H17 N4 O2.5 Pd
• SMILES: [Pd]12(c3ccccc3N=[N]1c1ccccc1[N]2=Nc1ccccc1)OC(=O)C.O
• 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: 11.239 ± 0.0005 Å
• b: 22.3058 ± 0.001 Å
• c: 15.2021 ± 0.0007 Å
• α: 90°
• β: 104.171 ± 0.002°
• γ: 90°
• Cell volume: 3695.1 ± 0.3 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: 0.0428
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No