Information card for entry 2108936

Structure parameters

• Formula: C18 H15 F N O3 P
• Calculated formula: C18 H15 F N O3 P
• SMILES: P(=O)(Oc1ccccc1)(Oc1ccccc1)Nc1cc(F)ccc1
• 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: 35.0174 ± 0.0017 Å
• b: 7.3265 ± 0.0003 Å
• c: 12.927 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3316.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1147
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1569
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes