Information card for entry 4510521

Structure parameters

• Formula: C11 H18 Br N3 O3 S2
• Calculated formula: C11 H18 Br N3 O3 S2
• SMILES: [Br-].N(C(=S)Nc1ccccc1)c1scc([nH+]1)C.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: 14.3819 ± 0.001 Å
• b: 7.2911 ± 0.0004 Å
• c: 31.79 ± 0.002 Å
• α: 90°
• β: 94.778 ± 0.006°
• γ: 90°
• Cell volume: 3321.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1564
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No