Information card for entry 2229957

Structure parameters

• Chemical name: Ethylenediammonium bis(hydrogen squarate) monohydrate
• Formula: C10 H14 N2 O9
• Calculated formula: C10 H14 N2 O9
• SMILES: C1(=O)C(=O)C([O-])=C1O.C1(=O)C(=O)C(=C1[O-])O.C([NH3+])C[NH3+].O
• Title of publication: A second monoclinic polymorph of ethylenediammonium bis(hydrogen squarate) monohydrate
• Authors of publication: Zenkhri, Louiza; Bataille, Thierry; Audebrand, Nathalie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1118
• a: 14.1907 ± 0.0003 Å
• b: 9.0224 ± 0.0002 Å
• c: 10.9412 ± 0.0002 Å
• α: 90°
• β: 111.789 ± 0.001°
• γ: 90°
• Cell volume: 1300.77 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes