Information card for entry 1547565

Structure parameters

• Formula: C46 H11 Cl5 F20 S4
• Calculated formula: C46 H11 Cl5 F20 S4
• SMILES: c12cc(c(s1)Cl)[C@@H](c1sc(cc1)[C@@H](c1c(F)c(F)c(F)c(F)c1F)c1sc([C@@H](c3c(F)c(F)c(F)c(F)c3F)c3sc([C@@H]2c2c(F)c(F)c(F)c(F)c2F)cc3)cc1)c1c(F)c(F)c(F)c(F)c1F.ClCCl.ClCCl
• Title of publication: Oxidative Transformation of a Tetrathia S-Confused Isophlorin into Porphyrin Cation.
• Authors of publication: Panchal, Santosh P.; Anand, Venkataramanarao G.
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 18
• Pages of publication: 4854 - 4857
• a: 8.198 ± 0.003 Å
• b: 10.441 ± 0.004 Å
• c: 13.934 ± 0.005 Å
• α: 101.832 ± 0.007°
• β: 96.687 ± 0.009°
• γ: 104.041 ± 0.008°
• Cell volume: 1115 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1227
• Residual factor for significantly intense reflections: 0.0843
• Weighted residual factors for significantly intense reflections: 0.2099
• Weighted residual factors for all reflections included in the refinement: 0.2298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.342
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No