Information card for entry 7240860

Structure parameters

• Formula: C41 H25 F12 N5 O
• Calculated formula: C41 H25 F12 N5 O
• SMILES: Fc1c(C2=c3[nH]c(cc3)=C(c3[nH]c(cc3)c3[nH]c(cc3)C(=c3nc2cc3)c2c(F)c(F)cc(F)c2F)c2c(F)c(F)cc(F)c2F)c(F)c(F)c(N(C)C)c1F.C(O)C
• 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: 36.02 ± 0.002 Å
• b: 7.848 ± 0.0005 Å
• c: 27.7092 ± 0.0017 Å
• α: 90°
• β: 116.811 ± 0.003°
• γ: 90°
• Cell volume: 6990.9 ± 0.8 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0497
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No