Information card for entry 7062317

Structure parameters

• Formula: C13 H14 Cl N3 O4 S
• Calculated formula: C13 H14 Cl N3 O4 S
• SMILES: S=C(Nc1ccccc1)NCc1cc[nH+]cc1.Cl(=O)(=O)(=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: 18.62 ± 0.003 Å
• b: 5.4988 ± 0.0008 Å
• c: 30.636 ± 0.004 Å
• α: 90°
• β: 96.337 ± 0.008°
• γ: 90°
• Cell volume: 3117.6 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1098
• Residual factor for significantly intense reflections: 0.081
• Weighted residual factors for significantly intense reflections: 0.1397
• Weighted residual factors for all reflections included in the refinement: 0.1649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No