Information card for entry 7248637

Structure parameters

• Formula: C8 H6 N2 O2 Se
• Calculated formula: C8 H6 N2 O2 Se
• SMILES: [se]1nc2c(cccc2n1)C(=O)OC
• 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
• Journal volume: 26
• Journal issue: 22
• Pages of publication: 2918 - 2927
• a: 10.02071 ± 0.00014 Å
• b: 3.83488 ± 0.00005 Å
• c: 21.0716 ± 0.0003 Å
• α: 90°
• β: 95.3939 ± 0.0013°
• γ: 90°
• Cell volume: 806.159 ± 0.019 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: 0.0232
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.0592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No