Information card for entry 1565824

Structure parameters

• Chemical name: 1,3-Thiazole-4-carbonitrile
• Formula: C4 H2 N2 S
• Calculated formula: C4 H2 N2 S
• SMILES: c1(cscn1)C#N
• Title of publication: 1,3-Thiazole-4-carbonitrile
• Authors of publication: Fait, Martin J. G.; Spannenberg, Anke; Kondratenko, Evgenii V.; Linke, David
• Journal of publication: IUCrData
• Year of publication: 2021
• Journal volume: 6
• Journal issue: 12
• Pages of publication: x211332
• a: 3.7924 ± 0.0003 Å
• b: 19.8932 ± 0.0018 Å
• c: 6.3155 ± 0.0005 Å
• α: 90°
• β: 91.084 ± 0.006°
• γ: 90°
• Cell volume: 476.37 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0406
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes