Information card for entry 1554401

Structure parameters

• Chemical name: monocation of 5,6-dioxophenanthriporphyrin
• Formula: C61 H45 B F4 N2 O2
• Calculated formula: C61 H45 B F4 N2 O2
• SMILES: [B](F)(F)(F)[F-].c12ccc3C(=O)C(=O)c4ccc(C(=c5ccc(=C(c6ccc(=C1c1ccccc1)[nH+]6)c1ccccc1)[nH]5)c1ccccc1)cc4c3c2.c1ccccc1.c1ccccc1.c1ccccc1
• 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: 14.154 ± 0.003 Å
• b: 17.553 ± 0.003 Å
• c: 19.832 ± 0.003 Å
• α: 90°
• β: 106.78 ± 0.03°
• γ: 90°
• Cell volume: 4717.4 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0708
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1492
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 1.54175 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No