Information card for entry 2218572

Structure parameters

• Chemical name: Methyl 3-[(<i>E</i>)-furfurylidene]dithiocarbazate
• Formula: C7 H8 N2 O S2
• Calculated formula: C7 H8 N2 O S2
• SMILES: S=C(SC)N/N=C/c1occc1
• Title of publication: Methyl 3-[(<i>E</i>)-furfurylidene]dithiocarbazate
• Authors of publication: Shan, Shang; Wang, Shan-Heng; Xu, Ying-Li; Xie, Pei-Jin; Tian, Yu-Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o970
• a: 4.0866 ± 0.0008 Å
• b: 8.8698 ± 0.0012 Å
• c: 12.8453 ± 0.0015 Å
• α: 93.97 ± 0.014°
• β: 91.856 ± 0.012°
• γ: 98.293 ± 0.012°
• Cell volume: 459.21 ± 0.12 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes