Information card for entry 7159408

Structure parameters

• Chemical name: 9'-(2,4-diphenylquinazolin-5-yl)-9'H-9,3':6',9''-tercarbazole
• Formula: C56 H35 N5
• Calculated formula: C56 H35 N5
• SMILES: n1c2cccc(n3c4ccc(n5c6ccccc6c6ccccc56)cc4c4cc(n5c6ccccc6c6ccccc56)ccc34)c2c(nc1c1ccccc1)c1ccccc1
• Title of publication: <i>ortho</i>-Lithiation driven one-pot synthesis of quinazolines <i>via</i> [2 + 2 + 2] cascade annulation of halofluorobenzenes with nitriles.
• Authors of publication: Hsueh, Jen-Chun; Szu, Fu-En; Yu, Yin-Yin; Leung, Man-Kit
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 25
• Pages of publication: 5297 - 5304
• a: 13.4479 ± 0.0004 Å
• b: 14.709 ± 0.0004 Å
• c: 23.9088 ± 0.0007 Å
• α: 90°
• β: 93.8572 ± 0.0013°
• γ: 90°
• Cell volume: 4718.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0608
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1716
• Weighted residual factors for all reflections included in the refinement: 0.1771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No