Information card for entry 2237370

Structure parameters

• Chemical name: Benzyl <i>N</i>-[(<i>Z</i>)-(1-methyl-2-sulfanylpropylidene)amino]carbamodithioate
• Formula: C12 H16 N2 S3
• Calculated formula: C12 H16 N2 S3
• SMILES: S=C(SCc1ccccc1)N/N=C(/C(S)C)C
• Title of publication: Benzyl <i>N</i>-[(<i>Z</i>)-(1-methyl-2-sulfanylpropylidene)amino]carbamodithioate
• Authors of publication: bin Break, Mohammed Khaled; Mehta, Sachin; Tahir, M. Ibrahim M.; Crouse, Karen A.; Khoo, Teng-Jin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: o178
• a: 16.3887 ± 0.0004 Å
• b: 8.3136 ± 0.0002 Å
• c: 10.1404 ± 0.0003 Å
• α: 90°
• β: 90.234 ± 0.002°
• γ: 90°
• Cell volume: 1381.61 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for all reflections: 0.1226
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9896
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes