Information card for entry 2108943

Structure parameters

• Formula: C18 H14 F2 N O3 P
• Calculated formula: C18 H14 F2 N O3 P
• SMILES: P(=O)(Oc1ccccc1)(Oc1ccccc1)Nc1c(F)ccc(F)c1
• Title of publication: Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates
• Authors of publication: Hasija, Avantika; Som, Shubham; Chopra, Deepak
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 2
• a: 9.2189 ± 0.0006 Å
• b: 10.0245 ± 0.0007 Å
• c: 10.0445 ± 0.0007 Å
• α: 68.276 ± 0.003°
• β: 84.831 ± 0.003°
• γ: 69.889 ± 0.003°
• Cell volume: 809.02 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.25 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0767
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes