Information card for entry 2206559

Structure parameters

• Chemical name: 4-Methylthiazole-5-carbaldehyde
• Formula: C5 H5 N O S
• Calculated formula: C5 H5 N O S
• SMILES: s1c(C=O)c(nc1)C
• Title of publication: 4-Methylthiazole-5-carbaldehyde
• Authors of publication: Dong, Min; Sun, Liang-Dong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2712 - o2713
• a: 22.574 ± 0.008 Å
• b: 3.9269 ± 0.0015 Å
• c: 6.626 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 587.4 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0658
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes