Information card for entry 2017868

Structure parameters

• Chemical name: diammonium 2,2'-[2,5-bis(carboxymethyl)-1,4-phenylenedioxy]diacetate
• Formula: C14 H20 N2 O10
• Calculated formula: C14 H20 N2 O10
• SMILES: c1(OCC(=O)[O-])cc(c(cc1CC(=O)O)OCC(=O)[O-])CC(=O)O.[NH4+].[NH4+]
• Title of publication: Coordination polymers and hydrogen-bonded assemblies of 2,2'-[2,5-bis(carboxymethoxy)-1,4-phenylene]diacetic acid with ammonium, lanthanum and zinc cations
• Authors of publication: Titi, Hatem M.; Karmakar, Anirban; Goldberg, Israel
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: m238 - m244
• a: 4.8188 ± 0.0003 Å
• b: 14.6889 ± 0.0008 Å
• c: 11.2087 ± 0.0008 Å
• α: 90°
• β: 91.855 ± 0.002°
• γ: 90°
• Cell volume: 792.97 ± 0.09 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0633
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.102
• 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