Information card for entry 8101975

Structure parameters

• Chemical name: 2-nitro-benzene-1,4-dioxyacetic acid dihydrate
• Formula: C10 H13 N O10
• Calculated formula: C10 H13 N O10
• SMILES: O(c1cc(N(=O)=O)c(OCC(=O)O)cc1)CC(=O)O.O.O
• Title of publication: Crystal structure of 2-nitrobenzene-1,4-dioxyacetic acid dihydrate, C~6~H~3~(NO~2~)(OCH~2~COOH)~2~ · 2H~2~O
• Authors of publication: Yu, W.; Zhang, T.-L.; Yang, L.; Zhang, J.-G.; Wu, R.-F.; Ren, F.-J.; Guo, J.-Y.; Liu, L.-H.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 2
• Pages of publication: 229 - 230
• a: 7.3506 ± 0.0016 Å
• b: 22.077 ± 0.005 Å
• c: 8.129 ± 0.0017 Å
• α: 90°
• β: 99.907 ± 0.004°
• γ: 90°
• Cell volume: 1299.5 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0852
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No