Information card for entry 1553538

Structure parameters

• Formula: C34 H27 Cl N2 O Pd
• Calculated formula: C34 H27 Cl N2 O Pd
• SMILES: [Pd]12(c3c4c5[n]2c2c(cccc2C(=[N]1c1c(CC)cccc1CC)C)c(C=O)c5c1ccccc1c4ccc3)Cl
• 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: 14.187 ± 0.003 Å
• b: 12.38 ± 0.003 Å
• c: 14.674 ± 0.003 Å
• α: 90°
• β: 92.59 ± 0.03°
• γ: 90°
• Cell volume: 2574.6 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0286
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No