Information card for entry 2230181

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>'-Dicarboxy-<i>N</i>,<i>N</i>'-dicarboxylato(<i>m</i>- phenylene)dimethanaminium monohydrate
• Formula: C16 H22 N2 O9
• Calculated formula: C16 H22 N2 O9
• SMILES: c1(cc(ccc1)C[NH+](CC(=O)O)CC(=O)[O-])C[NH+](CC(=O)O)CC(=O)[O-].O
• Title of publication: <i>N</i>,<i>N</i>'-Dicarboxy-<i>N</i>,<i>N</i>'-dicarboxylato(<i>m</i>-phenylene)dimethanaminium monohydrate
• Authors of publication: Qiang, Yu-Xing; Zhu, Shou-Rong; Shao, Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1174
• a: 22.491 ± 0.003 Å
• b: 5.4342 ± 0.0007 Å
• c: 14.3118 ± 0.0019 Å
• α: 90°
• β: 106.788 ± 0.002°
• γ: 90°
• Cell volume: 1674.6 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes