Information card for entry 4510508

Structure parameters

• Formula: C22 H24 N6 O4 S5
• Calculated formula: C22 H24 N6 O4 S5
• SMILES: S(=O)(=O)([O-])[O-].s1c(NC(=S)Nc2ccccc2)[nH+]cc1C.s1c(NC(=S)Nc2ccccc2)[nH+]cc1C
• 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: 11.1939 ± 0.0013 Å
• b: 11.8157 ± 0.0016 Å
• c: 12.0646 ± 0.0017 Å
• α: 110.959 ± 0.013°
• β: 106.648 ± 0.011°
• γ: 104.205 ± 0.011°
• Cell volume: 1315.3 ± 0.4 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: 0.0927
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No