Information card for entry 2012649

Structure parameters

• Common name: pyrazinethione
• Chemical name: 1-Methyl-5,6-diphenyl-2(1H)-pyrazinethione
• Formula: C17 H14 N2 S
• Calculated formula: C17 H14 N2 S
• SMILES: S=c1n(c(c(nc1)c1ccccc1)c1ccccc1)C
• Title of publication: 1-Methyl-5,6-diphenylpyrazine-2(1<i>H</i>)-thione
• Authors of publication: Zolotoy, Alexander B.; Botoshansky, Mark; Kaftory, Menahem; Scheffer, John R.; Yang, Jie
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 4
• Pages of publication: o220 - o222
• a: 9.583 ± 0.002 Å
• b: 10.74 ± 0.002 Å
• c: 15.247 ± 0.003 Å
• α: 106.79 ± 0.03°
• β: 90.65 ± 0.02°
• γ: 104.09 ± 0.03°
• Cell volume: 1451.5 ± 0.6 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: 0.1449
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 0.811
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No