Information card for entry 7107841

Structure parameters

• Formula: C63 H45 N5
• Calculated formula: C63 H45 N5
• SMILES: [nH]1c2=C(c3nc(=C(c4[nH]c(C(=c5nc(C(=c1cc2)c1ccccc1)cc5)c1ccccc1)cc4)c1ccccc1)cc3c1cc(nc(c1)c1ccc(cc1)C)c1ccc(cc1)C)c1ccccc1
• Title of publication: A new synthetic approach to benzoporphyrins and Krohnke type porphyrin-2-ylpyridines
• Authors of publication: Nuno M. M. Moura; Maria A. F. Faustino; Maria G. P. M. S. Neves; Filipe A. Almeida Paz; Artur M. S. Silva; Augusto C. Tome; Jose A. S. Cavaleiro
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 6142
• a: 9.4707 ± 0.0007 Å
• b: 13.9517 ± 0.0011 Å
• c: 17.6764 ± 0.0011 Å
• α: 82.155 ± 0.003°
• β: 83.403 ± 0.003°
• γ: 78.502 ± 0.004°
• Cell volume: 2258.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.1661
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.1349
• Weighted residual factors for all reflections included in the refinement: 0.1656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No