Information card for entry 2233405

Structure parameters

• Chemical name: Bis(2-hydroxyethanaminium) terephthalate
• Formula: C12 H20 N2 O6
• Calculated formula: C12 H20 N2 O6
• SMILES: C(C[NH3+])O.c1c(ccc(c1)C(=O)[O-])C(=O)[O-].C(C[NH3+])O
• Title of publication: Bis(2-hydroxyethanaminium) terephthalate
• Authors of publication: Jin, Yu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o336
• a: 9.3578 ± 0.0019 Å
• b: 7.8579 ± 0.0016 Å
• c: 9.844 ± 0.002 Å
• α: 90°
• β: 110.53 ± 0.03°
• γ: 90°
• Cell volume: 677.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0562
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes