Information card for entry 1554402

Structure parameters

• Formula: C86 H54 B8 F22 N4 O7
• Calculated formula: C86 H54 B8 F22 N4 O7
• 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: 8.09 ± 0.002 Å
• b: 12.074 ± 0.003 Å
• c: 24.254 ± 0.003 Å
• α: 82.58 ± 0.02°
• β: 89.11 ± 0.02°
• γ: 70.85 ± 0.03°
• Cell volume: 2218.3 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2001
• Residual factor for significantly intense reflections: 0.081
• Weighted residual factors for significantly intense reflections: 0.1883
• Weighted residual factors for all reflections included in the refinement: 0.2196
• Goodness-of-fit parameter for all reflections included in the refinement: 0.664
• Diffraction radiation wavelength: 1.54175 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No