Information card for entry 4510512

Structure parameters

• Formula: C11 H11 N3 S2
• Calculated formula: C11 H11 N3 S2
• SMILES: S=C(Nc1sc(cn1)C)Nc1ccccc1
• 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: 8.941 ± 0.003 Å
• b: 10.074 ± 0.003 Å
• c: 13.822 ± 0.004 Å
• α: 92.594 ± 0.018°
• β: 95.21 ± 0.02°
• γ: 105.985 ± 0.017°
• Cell volume: 1188.7 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0822
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No