Information card for entry 2231367

Structure parameters

• Chemical name: Benzyl 3-[(<i>E</i>)-1-(pyrazin-2-yl)ethylidene]dithiocarbazate
• Formula: C14 H14 N4 S2
• Calculated formula: C14 H14 N4 S2
• SMILES: S=C(SCc1ccccc1)N/N=C(/c1nccnc1)C
• Title of publication: Benzyl 3-[(<i>E</i>)-1-(pyrazin-2-yl)ethylidene]dithiocarbazate
• Authors of publication: Shan, Shang; Huang, Yan-Lan; Guo, Han-Qi; Li, Deng-Feng; Sun, Jian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2105
• a: 9.511 ± 0.003 Å
• b: 9.786 ± 0.003 Å
• c: 17.144 ± 0.005 Å
• α: 90.688 ± 0.004°
• β: 100.178 ± 0.006°
• γ: 111.006 ± 0.006°
• Cell volume: 1461.2 ± 0.8 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0905
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes