Information card for entry 2201684

Structure parameters

• Chemical name: Dimethyl 2,2'-(4,5-dicyano-o-phenylenedithio)diacetate
• Formula: C14 H12 N2 O4 S2
• Calculated formula: C14 H12 N2 O4 S2
• SMILES: COC(=O)CSc1cc(c(cc1SCC(=O)OC)C#N)C#N
• Title of publication: Dimethyl 2,2'-(4,5-dicyano-<i>o</i>-phenylenedithio)diacetate
• Authors of publication: Çoruh, Ufuk; Akdemir, Nesuhi; Ag̃ar, Erbil; Kim, Youngme; Erdönmez, Ahmet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 9
• Pages of publication: o994 - o996
• a: 12.1201 ± 0.0001 Å
• b: 5.148 ± 0.001 Å
• c: 24.944 ± 0.001 Å
• α: 90°
• β: 101.2 ± 0.01°
• γ: 90°
• Cell volume: 1526.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.113
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No