Information card for entry 2232443

Structure parameters

• Chemical name: 1,3-Benzothiazole-2(3<i>H</i>)-selone
• Formula: C7 H5 N S Se
• Calculated formula: C7 H5 N S Se
• SMILES: [Se]=C1Sc2c(N1)cccc2
• Title of publication: 1,3-Benzothiazole-2(3<i>H</i>)-selone
• Authors of publication: Mammadova, Gunay Z.; Matsulevich, Zhanna V.; Osmanov, Vladimir K.; Borisov, Alexander V.; Khrustalev, Victor N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o3050
• a: 8.042 ± 0.0004 Å
• b: 6.0818 ± 0.0003 Å
• c: 15.1836 ± 0.0007 Å
• α: 90°
• β: 101.195 ± 0.001°
• γ: 90°
• Cell volume: 728.5 ± 0.06 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: 0.0172
• Residual factor for significantly intense reflections: 0.0164
• Weighted residual factors for significantly intense reflections: 0.0409
• Weighted residual factors for all reflections included in the refinement: 0.0413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes