Information card for entry 4510520

Structure parameters

• Formula: C11 H12 Cl N3 S2
• Calculated formula: C11 H12 Cl N3 S2
• SMILES: [Cl-].s1c(NC(=S)Nc2ccccc2)[nH+]c(C)c1
• 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: 8.6544 ± 0.0009 Å
• b: 9.2851 ± 0.0009 Å
• c: 10.0278 ± 0.0012 Å
• α: 65.682 ± 0.005°
• β: 75.992 ± 0.005°
• γ: 64.045 ± 0.004°
• Cell volume: 658.36 ± 0.13 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: 0.0405
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No