Information card for entry 7240856

Structure parameters

• Formula: C41 H24 F14 N4 O2
• Calculated formula: C41 H24 F14 N4 O2
• SMILES: Fc1c(C2=c3nc(cc3)C(=c3[nH]c(cc3)=C(c3[nH]c(cc3)c3[nH]c2cc3)c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)cc(F)c2F)c(F)c(F)c(F)c1F.OCC.OCC
• 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: 7.609 ± 0.0003 Å
• b: 18.3265 ± 0.0007 Å
• c: 25.6198 ± 0.001 Å
• α: 94.1124 ± 0.0012°
• β: 90.7528 ± 0.0012°
• γ: 96.7722 ± 0.0012°
• Cell volume: 3537.7 ± 0.2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No