Information card for entry 2243246

Structure parameters

• Formula: C12 H15 N3 O5 S
• Calculated formula: C12 H15 N3 O5 S
• SMILES: S=C(N(CCO)CCO)NC(=O)c1ccc(N(=O)=O)cc1
• Title of publication: 3,3-Bis(2-hydroxyethyl)-1-(4-nitrobenzoyl)thiourea: crystal structure, Hirshfeld surface analysis and computational study
• Authors of publication: Tan, Sang Loon; Jotani, Mukesh M.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 2
• Pages of publication: 155 - 161
• a: 7.4203 ± 0.0002 Å
• b: 10.3241 ± 0.0003 Å
• c: 18.4191 ± 0.0006 Å
• α: 90°
• β: 95.471 ± 0.002°
• γ: 90°
• Cell volume: 1404.62 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0491
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes