Information card for entry 7248634

Structure parameters

• Formula: C8 H6 N2 O2 S
• Calculated formula: C8 H6 N2 O2 S
• Title of publication: Hydrogen and chalcogen bonds in crystals of chalcogenadiazolecarboxylic acids – competition or cooperation?
• Authors of publication: Alfuth, Jan; Czapik, Agnieszka; Zadykowicz, Beata; Olszewska, Teresa
• Journal of publication: CrystEngComm
• Year of publication: 2024
• a: 3.922 ± 0.0001 Å
• b: 17.4283 ± 0.0004 Å
• c: 11.878 ± 0.0003 Å
• α: 90°
• β: 91.753 ± 0.002°
• γ: 90°
• Cell volume: 811.53 ± 0.03 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• 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: 0.0363
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No