Information card for entry 2227780

Structure parameters

• Chemical name: Ethoxycarbonylmethyl 3-(4-chlorobenzylidene)dithiocarbazate
• Formula: C12 H13 Cl N2 O2 S2
• Calculated formula: C12 H13 Cl N2 O2 S2
• SMILES: Clc1ccc(cc1)/C=N/NC(=S)SCC(=O)OCC
• Title of publication: Ethoxycarbonylmethyl 3-(4-chlorobenzylidene)dithiocarbazate
• Authors of publication: Tabatabaee, Masoumeh; Sharif, Mahboubeh A.; Khalili, Robabeh; Parvez, Masood
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2545
• a: 7.3425 ± 0.0003 Å
• b: 10.3894 ± 0.0004 Å
• c: 10.6457 ± 0.0005 Å
• α: 116.535 ± 0.002°
• β: 95.049 ± 0.002°
• γ: 94.955 ± 0.002°
• Cell volume: 716.5 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes