Information card for entry 2015039

Structure parameters

• Chemical name: O,O'-dimethyl N,N'-(m-phenylenedicarbonyl)dithiocarbamate
• Formula: C12 H12 N2 O4 S2
• Calculated formula: C12 H12 N2 O4 S2
• SMILES: COC(=S)NC(=O)c1cc(C(=O)NC(=S)OC)ccc1
• Title of publication: Polymorphism in bipodal <i>O</i>,<i>O</i>'-dimethyl <i>N</i>,<i>N</i>'-(<i>m</i>-phenylenedicarbonyl)bis(thiocarbamate)
• Authors of publication: Blewett, Gavin; Bredenkamp, Martin W.; Koch, Klaus R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o469 - o472
• a: 19.336 ± 0.003 Å
• b: 8.2864 ± 0.0013 Å
• c: 8.659 ± 0.0014 Å
• α: 90°
• β: 98.435 ± 0.003°
• γ: 90°
• Cell volume: 1372.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes