Information card for entry 1553537

Structure parameters

• Formula: C33 H25 Cl3 N2 O Pd
• Calculated formula: C33 H25 Cl3 N2 O Pd
• SMILES: [Pd]12(c3c4c5c(c6c(c4ccc3)cccc6)c(c3c([n]15)c(C(=[N]2c1c(cccc1C)C)C)ccc3)C=O)Cl.ClCCl
• Title of publication: Bisimino-functionalized dibenzo[a,c]acridines as highly conjugated pincer frameworks for palladium(ii): synthesis, characterization and catalytic performance in Heck coupling
• Authors of publication: Mahmood, Qaiser; Yue, Erlin; Zhang, Wenjuan; Solan, Gregory A.; Liang, Tongling; Sun, Wen-Hua
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 12
• Pages of publication: 1668
• a: 11.611 ± 0.002 Å
• b: 19.188 ± 0.004 Å
• c: 13.466 ± 0.003 Å
• α: 90°
• β: 113.15 ± 0.03°
• γ: 90°
• Cell volume: 2758.5 ± 1.1 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 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: 0.0392
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No