Information card for entry 7055080

Structure parameters

• Formula: C20 H16 N4 O5 S
• Calculated formula: C20 H16 N4 O5 S
• SMILES: O=C(N/N=C/c1c(O)cccc1)c1cc[nH+]cc1.S1(=O)([O-])=NC(=O)c2c1cccc2
• Title of publication: Saccharin salts of biologically active hydrazone derivatives
• Authors of publication: Surov, Artem O.; Voronin, Alexander P.; Simagina, Anna A.; Churakov, Andrei V.; Skachilova, Sophia Y.; Perlovich, German L.
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 11
• Pages of publication: 8614
• a: 6.1217 ± 0.0011 Å
• b: 24.779 ± 0.005 Å
• c: 12.246 ± 0.002 Å
• α: 90°
• β: 98.345 ± 0.003°
• γ: 90°
• Cell volume: 1837.9 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0794
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No