Information card for entry 1553539

Structure parameters

• Formula: C40 H33 N3 O0
• Calculated formula: C40 H33 N3
• SMILES: n1c2c(c(c3c1c(ccc3)/C(=N/c1c(C)cccc1C)C)/C=N/c1c(cccc1C)C)c1ccccc1c1c2cccc1
• 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: 11.91 ± 0.002 Å
• b: 32.793 ± 0.007 Å
• c: 9.4655 ± 0.0019 Å
• α: 90°
• β: 113.37 ± 0.03°
• γ: 90°
• Cell volume: 3393.6 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0814
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections included in the refinement: 0.151
• 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