Information card for entry 7061215

Structure parameters

• Chemical name: 6-Methoxy-3,1,2,4-benzothiaselenadiazine
• Formula: C7 H6 N2 O S Se
• Calculated formula: C7 H6 N2 O S Se
• SMILES: [Se]1c2c(N=S=N1)cc(OC)cc2
• 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: 6.6599 ± 0.0004 Å
• b: 7.4329 ± 0.0004 Å
• c: 8.7949 ± 0.0005 Å
• α: 87.367 ± 0.003°
• β: 75.419 ± 0.003°
• γ: 87.06 ± 0.003°
• Cell volume: 420.55 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No