Information card for entry 4510510

Structure parameters

• Formula: C11 H16 Cl N3 O6 S2
• Calculated formula: C11 H16 Cl N3 O6 S2
• SMILES: Cl(=O)(=O)(=O)[O-].s1c(NC(=S)Nc2ccccc2)[nH+]cc1C.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: 14.6126 ± 0.0004 Å
• b: 7.3778 ± 0.0002 Å
• c: 15.9027 ± 0.0004 Å
• α: 90°
• β: 95.712 ± 0.002°
• γ: 90°
• Cell volume: 1705.94 ± 0.08 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No