Information card for entry 1553536

Structure parameters

• Formula: C44 H40 Cl N3 Pd
• Calculated formula: C44 H40 Cl N3 Pd
• SMILES: c12cccc3c4ccccc4c4c(c5cccc6c5[n]([Pd]1(Cl)[N](=C6C)c1c(cccc1CC)CC)c4c23)/C=N/c1c(cccc1CC)CC
• 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: 36.49 ± 0.005 Å
• b: 36.49 ± 0.005 Å
• c: 21.305 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 24567 ± 7 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.2056
• Weighted residual factors for all reflections included in the refinement: 0.2162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No