Information card for entry 4023670

Structure parameters

• Formula: C50 H33 N5
• Calculated formula: C50 H33 N5
• SMILES: n1c2c3N(c4c(C2=c2[nH]c(=C(c5nc(=C(c6[nH]c(C(=c1c3)c1ccccc1)cc6)c1ccccc1)cc5)c1ccccc1)cc2)cccc4)c1ccccc1
• Title of publication: A New Synthetic Approach to N-Arylquinolino[2,3,4-at]porphyrins from β-Arylaminoporphyrins
• Authors of publication: Ana M. V. M. Pereira; Cristina M. A. Alonso; Maria G. P. M. S. Neves; Augusto C. Tomé; Artur M. S. Silva; Filipe A. Paz; José A. S. Cavaleiro
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 7353 - 7356
• a: 17.7092 ± 0.0007 Å
• b: 10.6971 ± 0.0003 Å
• c: 19.5954 ± 0.0007 Å
• α: 90°
• β: 104.635 ± 0.001°
• γ: 90°
• Cell volume: 3591.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0867
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No