Information card for entry 2021194

Structure parameters

• Common name: <i>N</i>-[Diethoxy(sulfanylidene)-λ^5^-phosphanyl]-2,4,6-trimethylaniline
• Chemical name: <i>O</i>,<i>O</i>'-Diethyl <i>N</i>-(2,4,6-trimethylphenyl)thiophosphate
• Formula: C13 H22 N O2 P S
• Calculated formula: C13 H22 N O2 P S
• SMILES: P(Nc1c(C)cc(C)cc1C)(OCC)(OCC)=S
• Title of publication: Evaluation of N—H···S and N—H···π interactions in <i>O</i>,<i>O</i>'-diethyl <i>N</i>-(2,4,6-trimethylphenyl)thiophosphate: a combination of X-ray crystallographic and theoretical studies
• Authors of publication: Torabi Farkhani, Elham; Pourayoubi, Mehrdad; Izadyar, Mohammad; Andreev, Pavel V.; Shchegravina, Ekaterina S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 7
• Pages of publication: 847 - 855
• a: 8.4954 ± 0.0003 Å
• b: 8.679 ± 0.0003 Å
• c: 10.7105 ± 0.0004 Å
• α: 100.366 ± 0.003°
• β: 100.314 ± 0.003°
• γ: 90.093 ± 0.003°
• Cell volume: 763.79 ± 0.05 ų
• Cell temperature: 100.2 ± 0.8 K
• Ambient diffraction temperature: 100.2 ± 0.8 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes