Information card for entry 1554400

Structure parameters

• Chemical name: 5,6-dioxophenanthriporphyrin
• Formula: C43 H26 N2 O2
• Calculated formula: C43 H26 N2 O2
• SMILES: c12ccc3C(=O)C(=O)c4ccc(C(=c5ccc(C(=c6ccc(=C1c1ccccc1)[nH]6)c1ccccc1)n5)c1ccccc1)cc4c3c2
• Title of publication: Aromaticity control via modifications of a macrocyclic frame: 5,6-dimethoxyphenanthriporphyrin and 5,6-dioxophenanthriporphyrin
• Authors of publication: Kupietz, Kamil; Białek, Michał J.; Białońska, Agata; Szyszko, Bartosz; Latos-Grażyński, Lechosław
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 21
• Pages of publication: 3068
• a: 9.516 ± 0.003 Å
• b: 11.551 ± 0.006 Å
• c: 13.616 ± 0.007 Å
• α: 91.24 ± 0.04°
• β: 106.05 ± 0.04°
• γ: 99.94 ± 0.03°
• Cell volume: 1412.9 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.3027
• Residual factor for significantly intense reflections: 0.1221
• Weighted residual factors for significantly intense reflections: 0.2214
• Weighted residual factors for all reflections included in the refinement: 0.3452
• Goodness-of-fit parameter for all reflections included in the refinement: 0.895
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No