Information card for entry 7232705

Structure parameters

• Formula: C45 H7 F20 N5 O6
• Calculated formula: C45 H7 F20 N5 O6
• 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: 33.9547 ± 0.0016 Å
• b: 8.7071 ± 0.0003 Å
• c: 58.8064 ± 0.0013 Å
• α: 90°
• β: 93.851 ± 0.003°
• γ: 90°
• Cell volume: 17346.7 ± 1.1 ų
• Cell temperature: 100 ± 0.13 K
• Ambient diffraction temperature: 100 ± 0.13 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2369
• Residual factor for significantly intense reflections: 0.1453
• Weighted residual factors for significantly intense reflections: 0.3039
• Weighted residual factors for all reflections included in the refinement: 0.3615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No