Information card for entry 2108939

Structure parameters

• Formula: C18 H15 Cl N O3 P
• Calculated formula: C18 H15 Cl N O3 P
• SMILES: P(=O)(Oc1ccccc1)(Oc1ccccc1)Nc1ccc(Cl)cc1
• 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: 10.3815 ± 0.0002 Å
• b: 9.3201 ± 0.0002 Å
• c: 17.813 ± 0.0003 Å
• α: 90°
• β: 90.725 ± 0.001°
• γ: 90°
• Cell volume: 1723.39 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes