Information card for entry 2021342

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>'-(1,4-Phenylene)bis(<i>O</i>,<i>O</i>'-dimethylthiophosphoramidate)
• Formula: C10 H18 N2 O4 P2 S2
• Calculated formula: C10 H18 N2 O4 P2 S2
• SMILES: c1(ccc(cc1)NP(=S)(OC)OC)NP(=S)(OC)OC
• Title of publication: A combined X-ray crystallography and theoretical study of N—H···O<i>X</i> (<i>X</i> is =P and —C) hydrogen bonds in two new structures with a (C—O)~2~(N)P(=<i>Y</i>) (<i>Y</i> is O and S) skeleton
• Authors of publication: Vahdani Alviri, Banafsheh; Pourayoubi, Mehrdad; Farhadipour, Abolghasem; Nečas, Marek; Bertolasi, Valerio
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 12
• a: 13.2517 ± 0.0003 Å
• b: 10.0091 ± 0.0002 Å
• c: 13.958 ± 0.0003 Å
• α: 90°
• β: 112.931 ± 0.0012°
• γ: 90°
• Cell volume: 1705.05 ± 0.06 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes