Information card for entry 2242090

Structure parameters

• Chemical name: (<i>E</i>)-4-Methylbenzyl 2-[(<i>E</i>)-3-phenylallylidene]hydrazinecarbodithioate
• Formula: C18 H18 N2 S2
• Calculated formula: C18 H18 N2 S2
• SMILES: S=C(SCc1ccc(cc1)C)N/N=C/C=C/c1ccccc1
• Title of publication: A cinnamaldehyde Schiff base of <i>S</i>-(4-methylbenzyl) dithiocarbazate: crystal structure, Hirshfeld surface analysis and computational study
• Authors of publication: Yusof, Enis Nadia Md; Tahir, Mohamed I. M.; Ravoof, Thahira B. S. A.; Tan, Sang Loon; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 4
• Pages of publication: 543 - 549
• a: 5.672 ± 0.0003 Å
• b: 12.6288 ± 0.0007 Å
• c: 13.469 ± 0.0008 Å
• α: 62.451 ± 0.006°
• β: 84.441 ± 0.005°
• γ: 88.93 ± 0.005°
• Cell volume: 851 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0404
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes