Information card for entry 2236462

Structure parameters

• Common name: <i>N</i>,<i>N</i>-Dibenzyl-<i>O</i>,<i>O</i>'-dimethyl thiophosphate
• Formula: C16 H20 N O2 P S
• Calculated formula: C16 H20 N O2 P S
• SMILES: COP(N(Cc1ccccc1)Cc1ccccc1)(OC)=S
• Title of publication: <i>N</i>,<i>N</i>-Dibenzyl-<i>O</i>,<i>O</i>'-dimethyl thiophosphate
• Authors of publication: Raissi Shabari, Akbar; Sabbaghi, Fahimeh; Pourayoubi, Mehrdad; Nečas, Marek; Babiak, Michal
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3074
• a: 6.8377 ± 0.0003 Å
• b: 8.1115 ± 0.0004 Å
• c: 28.6187 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1587.31 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0301
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes