Information card for entry 2004412

Structure parameters

• Chemical name: S-methyl β-N-(4-methoxyphenyl)methylendithiocarbazate
• Formula: C10 H12 N2 O S2
• Calculated formula: C10 H12 N2 O S2
• SMILES: S=C(SC)NN=Cc1ccc(OC)cc1
• Title of publication: Methyl 3-(4-Methoxyphenylmethylene)dithiocarbazate
• Authors of publication: Fun, H.-K.; Yip, B.-C.; Tian, Y.-P.; Duan, C.-Y.; Lu, Z.-L.; You, X.-Z.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 1
• Pages of publication: 87 - 89
• a: 4.5834 ± 0.0005 Å
• b: 11.6598 ± 0.0008 Å
• c: 12.0208 ± 0.0009 Å
• α: 65.239 ± 0.006°
• β: 84.621 ± 0.008°
• γ: 89.296 ± 0.008°
• Cell volume: 580.52 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0494
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for all reflections: 0.0869
• Weighted residual factors for significantly intense reflections: 0.0817
• Goodness-of-fit parameter for all reflections: 0.925
• Goodness-of-fit parameter for significantly intense reflections: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No