Information card for entry 7232702

Structure parameters

• Formula: C46 H10 Cl3 F20 N5 O4
• Calculated formula: C46 H10 Cl3 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: 19.2843 ± 0.001 Å
• b: 8.2608 ± 0.0004 Å
• c: 28.316 ± 0.002 Å
• α: 90°
• β: 103.985 ± 0.006°
• γ: 90°
• Cell volume: 4377.1 ± 0.5 ų
• Cell temperature: 179.99 ± 0.1 K
• Ambient diffraction temperature: 179.99 ± 0.1 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: 0.1256
• Residual factor for significantly intense reflections: 0.0815
• Weighted residual factors for significantly intense reflections: 0.1906
• Weighted residual factors for all reflections included in the refinement: 0.2162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No