Information card for entry 2223938

Structure parameters

• Chemical name: 2,2'-(4,6-Dinitro-1,3-phenylenedioxy)diacetic acid dihydrate
• Formula: C10 H12 N2 O12
• Calculated formula: C10 H12 N2 O12
• SMILES: c1(cc(c(cc1N(=O)=O)N(=O)=O)OCC(=O)O)OCC(=O)O.O.O
• Title of publication: 2,2'-(4,6-Dinitro-1,3-phenylenedioxy)diacetic acid dihydrate
• Authors of publication: Ma, Dong-Sheng; Zhang, Xiu-Mei; Mu, Dan; Hou, Guang-Feng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2756
• a: 8.4438 ± 0.0017 Å
• b: 16.049 ± 0.003 Å
• c: 10.539 ± 0.002 Å
• α: 90°
• β: 93.13 ± 0.03°
• γ: 90°
• Cell volume: 1426.1 ± 0.5 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: 0.0529
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes