Information card for entry 7055081

Structure parameters

• Formula: C21 H18 N4 O6 S
• Calculated formula: C21 H18 N4 O6 S
• SMILES: O=C(N/N=C/c1c(O)c(OC)ccc1)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: 6.1904 ± 0.0009 Å
• b: 26.105 ± 0.004 Å
• c: 12.4015 ± 0.0018 Å
• α: 90°
• β: 100.464 ± 0.002°
• γ: 90°
• Cell volume: 1970.8 ± 0.5 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: 0.085
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No