Information card for entry 2230407

Structure parameters

• Chemical name: Bis(2-hydroxyethanaminium) biphenyl-4,4'-dicarboxylate
• Formula: C18 H24 N2 O6
• Calculated formula: C18 H24 N2 O6
• SMILES: O=C([O-])c1ccc(cc1)c1ccc(cc1)C(=O)[O-].OCC[NH3+].OCC[NH3+]
• Title of publication: Bis(2-hydroxyethanaminium) biphenyl-4,4'-dicarboxylate
• Authors of publication: Deng, Bin; Yu, Rui-Jin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1337
• a: 7.341 ± 0.0007 Å
• b: 12.4094 ± 0.0013 Å
• c: 38.074 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3468.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0891
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.158
• Weighted residual factors for all reflections included in the refinement: 0.1726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes