Information card for entry 2216885

Structure parameters

• Chemical name: 2,3,4,6,7,8,9,10-Octahydropyrimido[1,2-<i>a</i>]azepin-1-ium 2-cyano-1-(2,6-dimethylanilino)-2-(phenylsulfonyl)ethenethiolate
• Formula: C26 H32 N4 O2 S2
• Calculated formula: C26 H32 N4 O2 S2
• SMILES: S(=O)(=O)(C(=C([S-])Nc1c(cccc1C)C)C#N)c1ccccc1.N12CCCCCC1=[NH+]CCC2
• Title of publication: 2,3,4,6,7,8,9,10-Octahydropyrimido[1,2-<i>a</i>]azepin-1-ium 2-cyano-1-(2,6-dimethylanilino)-2-(phenylsulfonyl)ethenethiolate
• Authors of publication: Svetlana V. Shishkina; Oleg V. Shishkin; Yuriy D. Vlasenko; Oleksiy O. Parkhomenko; Sergey M. Kovalenko
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o255 - o255
• a: 8.3278 ± 0.0005 Å
• b: 11.348 ± 0.004 Å
• c: 13.661 ± 0.003 Å
• α: 104.03 ± 0.02°
• β: 92.517 ± 0.009°
• γ: 90.635 ± 0.012°
• Cell volume: 1251 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes