Information card for entry 7061218

Structure parameters

• Chemical name: 2,1,3-Benzothiaselenazolium chloride
• Formula: C6 H4 Cl N S Se
• Calculated formula: C6 H4 Cl N S Se
• Title of publication: New 3,1,2,4-benzothiaselenadiazines, related π-heterocycles including Herz cations, radicals and molecular complexes, and Bunte salts
• Authors of publication: Makarov, Alexander Yu.; Volkova, Yulia M.; Zikirin, Samat B.; Irtegova, Irina G.; Bagryanskaya, Irina Yu.; Gatilov, Yuri V.; Nefedov, Andrey A.; Zibarev, Andrey V.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 8
• Pages of publication: 3687 - 3696
• a: 7.8867 ± 0.0004 Å
• b: 5.5755 ± 0.0002 Å
• c: 17.6217 ± 0.0008 Å
• α: 90°
• β: 97.319 ± 0.002°
• γ: 90°
• Cell volume: 768.55 ± 0.06 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.0521
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No