Information card for entry 2203006

Structure parameters

• Common name: 4-bromo-2-thenaldehye
• Chemical name: 4-bromothiophene-2-carboxaldehyde
• Formula: C5 H3 Br O S
• Calculated formula: C5 H3 Br O S
• SMILES: Brc1csc(c1)C=O
• Title of publication: 4-Bromothiophene-2-carboxaldehyde
• Authors of publication: Stacy, Vanessa L.; Crundwell, Guy; Updegraff III, James B.; Zeller, Matthias; Hunter, Allen D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o1812 - o1813
• a: 4.1169 ± 0.0004 Å
• b: 8.4929 ± 0.0008 Å
• c: 17.1626 ± 0.0016 Å
• α: 90°
• β: 90.788 ± 0.002°
• γ: 90°
• Cell volume: 600.02 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.021
• Residual factor for significantly intense reflections: 0.0193
• Weighted residual factors for significantly intense reflections: 0.0466
• Weighted residual factors for all reflections included in the refinement: 0.0474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes