Information card for entry 2205750

Structure parameters

• Common name: 5-nitro-2-thiophenecarboxaldehyde
• Chemical name: 5-nitrothiophene-2-carbaldehyde
• Formula: C5 H3 N O3 S
• Calculated formula: C5 H3 N O3 S
• SMILES: C(=O)c1ccc(s1)N(=O)=O
• Title of publication: 5-Nitrothiophene-2-carbaldehyde
• Authors of publication: McBurney, Brian; Crundwell, Guy; Updegraff III, James B.; Zeller, Matthias; Hunter, Allen D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1221 - o1222
• a: 11.418 ± 0.0007 Å
• b: 13.9536 ± 0.0008 Å
• c: 3.8525 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 613.79 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0273
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.179
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes