Information card for entry 7248633

Structure parameters

• Formula: C7 H4 N2 O2 S
• Calculated formula: C7 H4 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: 3.70347 ± 0.00015 Å
• b: 6.3835 ± 0.0003 Å
• c: 29.2533 ± 0.0011 Å
• α: 90°
• β: 92.866 ± 0.004°
• γ: 90°
• Cell volume: 690.72 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0508
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No