Information card for entry 1547763

Structure parameters

• Formula: C43 H25 F5 N2 S
• Calculated formula: C43 H25 F5 N2 S
• SMILES: S1c2c3c4cccc(C(=c5[n]c(C(=c6[nH]c(=C(c7ccc(cc7)C)c2ccc3)cc6)c2c(F)c(F)c(F)c(F)c2F)cc5)c2ccc(cc2)C)c14
• Title of publication: Hybrid Macrocycles of Subporphyrins and Triphyrins.
• Authors of publication: Kumar, Ankit; Rajeswara Rao, M.; Lee, Way-Zen; Ravikanth, Mangalampalli
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 21
• Pages of publication: 5924 - 5927
• a: 30.947 ± 0.002 Å
• b: 10.5971 ± 0.001 Å
• c: 22.6459 ± 0.0017 Å
• α: 90°
• β: 107.749 ± 0.008°
• γ: 90°
• Cell volume: 7073.2 ± 1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2514
• Residual factor for significantly intense reflections: 0.1596
• Weighted residual factors for significantly intense reflections: 0.3817
• Weighted residual factors for all reflections included in the refinement: 0.4582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No