Information card for entry 7062312

Structure parameters

• Formula: C13 H14 N4 O3 S
• Calculated formula: C13 H14 N4 O3 S
• SMILES: S=C(Nc1ccccc1)NCc1cc[nH+]cc1.O=N(=O)[O-]
• Title of publication: Assemblies of salts of urea and thiourea derivatives and release of hosts from composites with calcium oxide
• Authors of publication: Brahma, Rinki; Baruah, Jubaraj Bikash
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 13
• Pages of publication: 6211 - 6223
• a: 11.5055 ± 0.0009 Å
• b: 8.4091 ± 0.0007 Å
• c: 14.4045 ± 0.0013 Å
• α: 90°
• β: 92.059 ± 0.003°
• γ: 90°
• Cell volume: 1392.7 ± 0.2 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No