Information card for entry 2227084

Structure parameters

• Chemical name: Bis[diethyl(hydroxy)ammonium] benzene-1,4-dicarboxylate
• Formula: C16 H28 N2 O6
• Calculated formula: C16 H28 N2 O6
• SMILES: C(=O)(c1ccc(C(=O)[O-])cc1)[O-].CC[NH+](CC)O.CC[NH+](CC)O
• Title of publication: Bis[diethyl(hydroxy)ammonium] benzene-1,4-dicarboxylate
• Authors of publication: Xie, De-Ming; Chen, Chun-Xiao; Chen, Hai-Xiang; Wang, Hai-Bin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2074
• a: 6.507 ± 0.002 Å
• b: 11.478 ± 0.004 Å
• c: 12.649 ± 0.005 Å
• α: 90°
• β: 97.38 ± 0.007°
• γ: 90°
• Cell volume: 936.9 ± 0.6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0952
• Residual factor for significantly intense reflections: 0.0868
• Weighted residual factors for significantly intense reflections: 0.214
• Weighted residual factors for all reflections included in the refinement: 0.2197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes