Information card for entry 2237796

Structure parameters

• Chemical name: 3-(4-Methoxyphenyl)-1,3-selenazolo[2,3-<i>b</i>][1,3]benzothiazol-4-ium hydrogen sulfate
• Formula: C16 H13 N O5 S2 Se
• Calculated formula: C16 H13 N O5 S2 Se
• SMILES: [se]1cc([n+]2c3ccccc3sc12)c1ccc(cc1)OC.S(=O)(=O)([O-])O
• Title of publication: 3-(4-Methoxyphenyl)-1,3-selenazolo[2,3-<i>b</i>][1,3]benzothiazol-4-ium hydrogen sulfate
• Authors of publication: Mammadova, Gunay Z.; Matsulevich, Zhanna V.; Borisova, Galina N.; Borisov, Alexander V.; Khrustalev, Victor N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o703 - o704
• a: 4.6408 ± 0.0008 Å
• b: 18.263 ± 0.003 Å
• c: 9.4482 ± 0.0016 Å
• α: 90°
• β: 94.294 ± 0.003°
• γ: 90°
• Cell volume: 798.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes