Information card for entry 2209134

Structure parameters

• Formula: C13 H19 N3 S2
• Calculated formula: C13 H19 N3 S2
• SMILES: S=C(SC)NN=Cc1ccc(N(CC)CC)cc1
• Title of publication: <i>S</i>-Methyl 3-[4-(diethylamino)benzylidene]dithiocarbazate
• Authors of publication: Yu, Jian Hua; Zhao, Xiao Lu; Li, Sheng Li; Fun, Hoong-Kun; Teh, Jeannie Bee-Jan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2387 - o2388
• a: 6.934 ± 0.0006 Å
• b: 8.3979 ± 0.0008 Å
• c: 13.8832 ± 0.0013 Å
• α: 89.343 ± 0.002°
• β: 84.071 ± 0.002°
• γ: 70.321 ± 0.002°
• Cell volume: 756.91 ± 0.12 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.1003
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1424
• Weighted residual factors for all reflections included in the refinement: 0.1588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes