Information card for entry 7248636

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: 6.9301 ± 0.0004 Å
• b: 7.3617 ± 0.0004 Å
• c: 8.2491 ± 0.0004 Å
• α: 91.5 ± 0.005°
• β: 107.919 ± 0.005°
• γ: 115.929 ± 0.006°
• Cell volume: 353.72 ± 0.04 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: 0.0369
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No