Information card for entry 2014587

Structure parameters

• Common name: N,N'-bis(ethoxythiocarbonyl)terephthalamide
• Chemical name: O,O'-diethyl N,N'-(p-phenylenedicarbonyl)dithiocarbamate
• Formula: C14 H16 N2 O4 S2
• Calculated formula: C14 H16 N2 O4 S2
• SMILES: CCOC(=S)NC(=O)c1ccc(cc1)C(=O)NC(=S)OCC
• Title of publication: The first bipodal thiocarbamic acid ester, <i>O</i>,<i>O</i>'-diethyl <i>N</i>,<i>N</i>'-(<i>p</i>-phenylenedicarbonyl)bis(thiocarbamate)
• Authors of publication: Blewett, Gavin; Esterhuysen, Catharine; Bredenkamp, Martin W.; Koch, Klaus R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o862 - o864
• a: 10.5794 ± 0.0004 Å
• b: 10.5794 ± 0.0004 Å
• c: 14.0773 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1575.58 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes