Information card for entry 2108934

Structure parameters

• Formula: C18 H15 Br N O3 P
• Calculated formula: C18 H15 Br N O3 P
• SMILES: Brc1cccc(NP(=O)(Oc2ccccc2)Oc2ccccc2)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: 10.0639 ± 0.0001 Å
• b: 10.2306 ± 0.0001 Å
• c: 10.5227 ± 0.0002 Å
• α: 107.907 ± 0.001°
• β: 95.159 ± 0.001°
• γ: 118.01 ± 0.001°
• Cell volume: 874.05 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0356
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.0656
• 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