Information card for entry 2007155

Structure parameters

• Chemical name: 3-Methyl-thio-1,2,4-triazine
• Formula: C4 H5 N3 S
• Calculated formula: C4 H5 N3 S
• SMILES: n1nc(ncc1)SC
• Title of publication: 3-Methylthio-1,2,4-triazine: a Comparison of Experimental and Theoretical Structures
• Authors of publication: Palmer, Michael H.; Parsons, Simon; Smith, Susan; Blake, Alexander J.; Guest, Martyn F.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 4
• Pages of publication: 550 - 553
• a: 7.808 ± 0.002 Å
• b: 7.056 ± 0.002 Å
• c: 11.09 ± 0.003 Å
• α: 90°
• β: 108.14 ± 0.03°
• γ: 90°
• Cell volume: 580.6 ± 0.3 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 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: 0.0347
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for all reflections: 0.0827
• Weighted residual factors for significantly intense reflections: 0.0777
• Goodness-of-fit parameter for all reflections: 1.055
• Goodness-of-fit parameter for significantly intense reflections: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No