Information card for entry 2012435

Structure parameters

• Chemical name: 1-Methyl-4(1H)-pyridinethione
• Formula: C6 H7 N S
• Calculated formula: C6 H7 N S
• SMILES: n1(ccc(=S)cc1)C
• Title of publication: Azinyl Sulfides. LXVII. 1-Methylpyridine-4(1<i>H</i>)-thione
• Authors of publication: Ziȩba, Andrzej; Maślankiewicz, Andrzej; Suwińska, Kinga
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 1
• Pages of publication: o32 - o33
• a: 7.544 ± 0.001 Å
• b: 9.085 ± 0.001 Å
• c: 9.302 ± 0.001 Å
• α: 89.84 ± 0.01°
• β: 84.03 ± 0.01°
• γ: 87.98 ± 0.01°
• Cell volume: 633.68 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes