Information card for entry 7250781

Structure parameters

• Formula: C26 H17 Cl2 F3 N2 O4 S
• Calculated formula: C26 H17 Cl2 F3 N2 O4 S
• Title of publication: n → π* and chalcogen bonds in azole-substituted isoindole derivatives: a combined crystallographic and computational study
• Authors of publication: Kolesnik, Irina A.; Potkin, Vladimir I.; Grigoriev, Mikhail S.; Gomila, Rosa M.; Nikitina, Eugeniya V.; Zaytsev, Vladimir P.; Zubkov, Fedor I.; Frontera, Antonio
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 37
• Pages of publication: 6155 - 6162
• a: 8.4801 ± 0.0005 Å
• b: 19.1845 ± 0.0011 Å
• c: 14.4828 ± 0.0008 Å
• α: 90°
• β: 93.598 ± 0.002°
• γ: 90°
• Cell volume: 2351.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No