Information card for entry 2023345

Structure parameters

• Chemical name: 4-Nitrobenzo[<i>c</i>][1,2,5]selenadiazole
• Formula: C6 H3 N3 O2 Se
• Calculated formula: C6 H3 N3 O2 Se
• SMILES: [se]1nc2c(N(=O)=O)cccc2n1
• Title of publication: Crystal structure, Hirshfeld surface analysis and crystal voids of 4-nitrobenzo[c][1,2,5]selenadiazole
• Authors of publication: Gurbanov, Atash V.; Hökelek, Tuncer; Mammadova, Gunay Z.; Hasanov, Khudayar I.; Javadzade, Tahir A.; Belay, Alebel N.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2025
• Journal volume: 81
• Journal issue: 2
• a: 7.0105 ± 0.0004 Å
• b: 13.2765 ± 0.0008 Å
• c: 8.1311 ± 0.0005 Å
• α: 90°
• β: 114.808 ± 0.003°
• γ: 90°
• Cell volume: 686.96 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No