Information card for entry 2311666

Structure parameters

• Formula: C14 H15 N4 O4 P
• Calculated formula: C14 H15 N4 O4 P
• SMILES: P(=O)(Oc1ccccc1)(Nc1noc(c1)C)Nc1noc(c1)C
• Title of publication: Phosphoramides bearing isoxazole derivative: spectroscopic and structural characterization, study of hydrogen-bonding interactions and two lanthanide complexes (LnIII = Ce and Eu).
• Authors of publication: Gholivand, Khodayar; Molaei, Foroogh; Hosseini, Mahdieh
• Journal of publication: Acta crystallographica Section B, Structural science, crystal engineering and materials
• Year of publication: 2015
• Journal volume: 71
• Journal issue: Pt 2
• Pages of publication: 176 - 185
• a: 9.2849 ± 0.0019 Å
• b: 10.835 ± 0.002 Å
• c: 15.295 ± 0.003 Å
• α: 89.96 ± 0.04°
• β: 84.78 ± 0.03°
• γ: 80.54 ± 0.02°
• Cell volume: 1511.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1532
• Residual factor for significantly intense reflections: 0.0976
• Weighted residual factors for significantly intense reflections: 0.1781
• Weighted residual factors for all reflections included in the refinement: 0.1951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No