Information card for entry 4510514

Structure parameters

• Formula: C11 H13 N4 O3.5 S2
• Calculated formula: C11 H13 N4 O3.5 S2
• SMILES: s1c(NC(=S)Nc2ccccc2)[nH+]cc1C.N(=O)(=O)[O-].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: 10.551 ± 0.003 Å
• b: 10.6973 ± 0.0019 Å
• c: 13.648 ± 0.003 Å
• α: 108.804 ± 0.009°
• β: 96.519 ± 0.011°
• γ: 91.481 ± 0.008°
• Cell volume: 1445.6 ± 0.6 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: 0.0763
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No