Information card for entry 7206194

Structure parameters

• Common name: thiphanate-ethyl
• Formula: C14 H18 N4 O4 S2
• Calculated formula: C14 H18 N4 O4 S2
• SMILES: S=C(NC(=O)OCC)Nc1ccccc1NC(=S)NC(=O)OCC
• Title of publication: Comparison of the polymorphs and solvates of two analogous fungicides—a case study of the applicability of a supramolecular synthon approach in crystal engineering
• Authors of publication: Nauha, Elisa; Ojala, Antti; Nissinen, Maija; Saxell, Heidi
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 15
• Pages of publication: 4956
• a: 4.7271 ± 0.0001 Å
• b: 16.0239 ± 0.0003 Å
• c: 22.645 ± 0.0004 Å
• α: 90°
• β: 93.75 ± 0.003°
• γ: 90°
• Cell volume: 1711.61 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0898
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No