Information card for entry 2021773

Structure parameters

• Chemical name: <i>O</i>,<i>O</i>'-Dimethyl [(2,3,4,5,6-pentafluorophenylhydrazinyl]phosphonate
• Formula: C8 H8 F5 N2 O3 P
• Calculated formula: C8 H8 F5 N2 O3 P
• SMILES: P(=O)(OC)(OC)NNc1c(F)c(F)c(F)c(F)c1F
• Title of publication: The synergistic co-operation of N—H···O=P hydrogen bonds and C—H···O<i>X</i> weak intermolecular interactions (<i>X</i> is =P or —C) in the (CH~3~O)~2~P(O)(NH–NHC~6~F~5~) amidophosphoester: a combined X-ray crystallographic and theoretical study
• Authors of publication: Vahdani Alviri, Banafsheh; Pourayoubi, Mehrdad; Farhadipour, Abolghasem; Kaur, Manpreet; Jasinski, Jerry P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 10
• a: 10.5273 ± 0.0002 Å
• b: 10.3266 ± 0.0003 Å
• c: 21.1193 ± 0.0005 Å
• α: 90°
• β: 92.647 ± 0.002°
• γ: 90°
• Cell volume: 2293.46 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes