Information card for entry 2108938

Structure parameters

• Formula: C18 H15 Br N O3 P
• Calculated formula: C18 H15 Br N O3 P
• SMILES: Brc1ccc(NP(=O)(Oc2ccccc2)Oc2ccccc2)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: 24.8534 ± 0.0005 Å
• b: 7.2695 ± 0.0001 Å
• c: 19.7913 ± 0.0004 Å
• α: 90°
• β: 103.346 ± 0.001°
• γ: 90°
• Cell volume: 3479.16 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes