Information card for entry 7248632

Structure parameters

• Formula: C3 H2 N2 O2 S
• Calculated formula: C3 H2 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: 3.68025 ± 0.00019 Å
• b: 9.5291 ± 0.0006 Å
• c: 13.5746 ± 0.0007 Å
• α: 83.751 ± 0.005°
• β: 87.678 ± 0.004°
• γ: 81.873 ± 0.005°
• Cell volume: 468.32 ± 0.05 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No