Information card for entry 2238993

Structure parameters

• Chemical name: 2-Bromo-4-phenyl-1,3-thiazole
• Formula: C9 H6 Br N S
• Calculated formula: C9 H6 Br N S
• SMILES: Brc1scc(n1)c1ccccc1
• Title of publication: 2-Bromo-4-phenyl-1,3-thiazole
• Authors of publication: Bunev, Alexander S.; Rudakova, Yana I.; Statsyuk, Vladimir E.; Ostapenko, Gennady I.; Khrustalev, Victor N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: o139
• a: 5.8934 ± 0.0003 Å
• b: 10.6591 ± 0.0006 Å
• c: 13.8697 ± 0.0007 Å
• α: 90°
• β: 90.812 ± 0.001°
• γ: 90°
• Cell volume: 871.18 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes