Information card for entry 2218415

Structure parameters

• Chemical name: Benzyl 3-[(<i>E</i>)-furfurylidene]dithiocarbazate
• Formula: C13 H12 N2 O S2
• Calculated formula: C13 H12 N2 O S2
• SMILES: S=C(SCc1ccccc1)N/N=C/c1occc1
• Title of publication: Benzyl 3-[(<i>E</i>)-furfurylidene]dithiocarbazate
• Authors of publication: Shan, Shang; Tian, Yu-Liang; Wang, Shan-Heng; Wang, Wen-Long; Xu, Ying-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1024
• a: 4.8331 ± 0.0011 Å
• b: 12.04 ± 0.003 Å
• c: 12.549 ± 0.003 Å
• α: 108.203 ± 0.007°
• β: 99.704 ± 0.009°
• γ: 97.91 ± 0.008°
• Cell volume: 669.5 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0458
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes