Information card for entry 4510511

Structure parameters

• Formula: C11 H12 Br N3 S2
• Calculated formula: C11 H12 Br N3 S2
• SMILES: [Br-].s1c(C)c[nH+]c1NC(=S)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: 23.7103 ± 0.0011 Å
• b: 4.45641 ± 0.00017 Å
• c: 25.3321 ± 0.0007 Å
• α: 90°
• β: 95.947 ± 0.003°
• γ: 90°
• Cell volume: 2662.26 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/c 1
• Hall space group symbol: -I 2yc
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No