Information card for entry 4510515

Structure parameters

• Formula: C11 H15 N3 O5 S3
• Calculated formula: C11 H15 N3 O5 S3
• SMILES: S(=O)(=O)([O-])O.s1c(NC(=S)Nc2ccccc2)[nH+]c(c1)C.O
• Title of publication: Polymorphs of 1-(5-Methylthiazol-2-yl)-3-phenylthiourea and Various Anion-Assisted Assemblies of Two Positional Isomers
• Authors of publication: Phukan, Nithi; Baruah, Jubaraj B.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 2640
• a: 7.0435 ± 0.0005 Å
• b: 9.4168 ± 0.0009 Å
• c: 12.3566 ± 0.001 Å
• α: 85.815 ± 0.007°
• β: 88.897 ± 0.007°
• γ: 71.023 ± 0.008°
• Cell volume: 772.96 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No