Information card for entry 2108933

Structure parameters

• Formula: C18 H15 I N O3 P
• Calculated formula: C18 H15 I N O3 P
• SMILES: Ic1c(NP(=O)(Oc2ccccc2)Oc2ccccc2)cccc1
• 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: 8.4777 ± 0.0006 Å
• b: 9.2823 ± 0.0006 Å
• c: 11.4187 ± 0.0008 Å
• α: 79.545 ± 0.003°
• β: 85.778 ± 0.003°
• γ: 75.12 ± 0.003°
• Cell volume: 853.67 ± 0.1 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: 0.0259
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections included in the refinement: 0.0575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes