Information card for entry 7232706

Structure parameters

• Formula: C45 H11 F20 N5 O4
• Calculated formula: C45 H13 F20 N5 O4
• Title of publication: Aromaticity versus Regioisomeric Effect of β-Substituents in Porphyrinoids
• Authors of publication: Yao, Yuhang; Rao, Yu; Liu, Yi-Wei; Jiang, Liang; Xiong, Jin; Fan, Ying-Jie; Shen, Zhen; Sessler, Jonathan L.; Zhang, Jun-Long
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2019
• a: 25.788 ± 0.0005 Å
• b: 16.3752 ± 0.0003 Å
• c: 12.6133 ± 0.0002 Å
• α: 90°
• β: 90.592 ± 0.002°
• γ: 90°
• Cell volume: 5326.11 ± 0.17 ų
• Cell temperature: 100 ± 0.11 K
• Ambient diffraction temperature: 100 ± 0.11 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1888
• Weighted residual factors for all reflections included in the refinement: 0.1948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No