Information card for entry 7240858

Structure parameters

• Formula: C39 H21 F13 N4 O2
• Calculated formula: C39 H21 F13 N4 O2
• SMILES: Fc1c(C2=c3[nH]c(=C(c4nc(=C(c5[nH]c(c6[nH]c2cc6)cc5)c2c(F)c(F)cc(F)c2F)cc4)c2c(F)c(F)c(F)c(F)c2F)cc3)c(F)c(F)cc1F.OC.OC
• Title of publication: A3- and A2B-fluorocorroles: synthesis, X-ray characterization and antiviral activity evaluation against human cytomegalovirus infection
• Authors of publication: Kappler-Gratias, Sandrine; Bucher, Léo; Desbois, Nicolas; Rousselin, Yoann; Bystricky, Kerstin; Gros, Claude P.; Gallardo, Franck
• Journal of publication: RSC Medicinal Chemistry
• Year of publication: 2020
• a: 15.9471 ± 0.0007 Å
• b: 7.3379 ± 0.0003 Å
• c: 29.92 ± 0.0012 Å
• α: 90°
• β: 104.587 ± 0.0014°
• γ: 90°
• Cell volume: 3388.3 ± 0.2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.1431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No