Information card for entry 2207897

Structure parameters

• Chemical name: Dimethyl (2-hydroxy-4-nitrobenzyl)phosphonate
• Formula: C9 H12 N O6 P
• Calculated formula: C9 H12 N O6 P
• SMILES: P(=O)(OC)(OC)Cc1ccc(N(=O)=O)cc1O
• Title of publication: Dimethyl (2-hydroxy-4-nitrobenzyl)phosphonate
• Authors of publication: Xiang Li; Ming Lu; Chunbao Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o354 - o355
• a: 7.8154 ± 0.0015 Å
• b: 12.963 ± 0.003 Å
• c: 11.669 ± 0.002 Å
• α: 90°
• β: 99.66 ± 0.003°
• γ: 90°
• Cell volume: 1165.4 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 0.706
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes