Information card for entry 2235292

Structure parameters

• Chemical name: 2,2',2'',2'''-(1,4-Phenylenedinitrilo)tetraacetic acid dihydrate
• Formula: C14 H20 N2 O10
• Calculated formula: C14 H20 N2 O10
• SMILES: OC(=O)CN(c1ccc(cc1)N(CC(=O)O)CC(=O)O)CC(=O)O.O.O
• Title of publication: 2,2',2'',2'''-(1,4-Phenylenedinitrilo)tetraacetic acid dihydrate
• Authors of publication: Yan, Juanzhi; Ma, Ling; Zhu, Miaoli; Zhang, Xiangdong; Ge, Chunhua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1623
• a: 5.1446 ± 0.0012 Å
• b: 8.4165 ± 0.0019 Å
• c: 9.953 ± 0.002 Å
• α: 76.656 ± 0.004°
• β: 88.177 ± 0.004°
• γ: 85.715 ± 0.004°
• Cell volume: 418.11 ± 0.16 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes