Information card for entry 7160825

Structure parameters

• Formula: C16 H13 F5 N2 O3 S Se
• Calculated formula: C16 H13 F5 N2 O3 S Se
• Title of publication: A computational analysis of substituent effects in pnictogen-, chalcogen-, and halogen-bond donors.
• Authors of publication: Arndt, Thiemo; Partzsch, Monique; Rüffer, Tobias; Breugst, Martin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 46
• Pages of publication: 10574 - 10585
• a: 8.5695 ± 0.0003 Å
• b: 11.3131 ± 0.0003 Å
• c: 18.4784 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1791.44 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0156
• Residual factor for significantly intense reflections: 0.0156
• Weighted residual factors for significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.0411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No