Information card for entry 2223494

Structure parameters

• Chemical name: 2,2'-[(4,6-Dinitro-1,3-phenylene)bis(oxy)]diacetic acid hemihydrate
• Formula: C10 H9 N2 O10.5
• Calculated formula: C10 H9 N2 O10.5
• SMILES: C(=O)(COc1cc(c(cc1N(=O)=O)N(=O)=O)OCC(=O)O)O.O
• Title of publication: 2,2'-[(4,6-Dinitro-1,3-phenylene)dioxy]diacetic acid hemihydrate
• Authors of publication: Ma, Dong-Sheng; Zhang, Xiu-Mei; Zhang, Hua; Mu, Dan; Hou, Guang-Feng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2456
• a: 7.3873 ± 0.0015 Å
• b: 25.918 ± 0.005 Å
• c: 13.711 ± 0.003 Å
• α: 90°
• β: 99.43 ± 0.03°
• γ: 90°
• Cell volume: 2589.7 ± 0.9 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• 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: 0.082
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1542
• Weighted residual factors for all reflections included in the refinement: 0.1724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes