Information card for entry 2019193

Structure parameters

• Chemical name: 3,5,7-triphenyl-1,2-diazacyclohepta-1(7),2-diene
• Formula: C23 H20 N2
• Calculated formula: C23 H20 N2
• SMILES: c1ccc(cc1)C1CC(=NN=C(C1)c1ccccc1)c1ccccc1
• Title of publication: Two seven-membered heterocycles with 1,2-diaza ring N atoms: 3,5,7-triphenyl-1,2-diazacyclohepta-1(7),2-diene and 3,7-bis(2-hydroxyphenyl)-5-phenyl-1,2-diazacyclohepta-1(7),2-diene
• Authors of publication: Shi, Yao-Cheng; Duan, Hong-Yang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 10
• Pages of publication: 1177 - 1180
• a: 9.4245 ± 0.0014 Å
• b: 10.6605 ± 0.0016 Å
• c: 18.405 ± 0.003 Å
• α: 80.2989 ± 0.0019°
• β: 85.094 ± 0.002°
• γ: 78.1155 ± 0.0019°
• Cell volume: 1781.2 ± 0.5 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0875
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No