Information card for entry 2213769

Structure parameters

• Chemical name: 2-Nitrobenzyl diphenyl phosphate
• Formula: C19 H16 N O6 P
• Calculated formula: C19 H16 N O6 P
• SMILES: c1(ccccc1COP(=O)(Oc1ccccc1)Oc1ccccc1)N(=O)=O
• Title of publication: 2-Nitrobenzyl diphenyl phosphate
• Authors of publication: Wei-Wei Jin; Cai-Bao Chen; Xin-Yong Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o3016 - o3016
• a: 6.0641 ± 0.0005 Å
• b: 8.9176 ± 0.0008 Å
• c: 16.7851 ± 0.0014 Å
• α: 90°
• β: 90.727 ± 0.001°
• γ: 90°
• Cell volume: 907.62 ± 0.13 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes