Information card for entry 2211062

Structure parameters

• Chemical name: Bis(ethylenediammonium) benzene-1,2,4,5-tetracarboxylate dihydrate
• Formula: C14 H26 N4 O10
• Calculated formula: C14 H26 N4 O10
• SMILES: c1(c(C(=O)[O-])cc(c(c1)C(=O)[O-])C(=O)[O-])C(=O)[O-].C([NH3+])C[NH3+].O.C(C[NH3+])[NH3+].O
• Title of publication: Bis(ethylenediammonium) benzene-1,2,4,5-tetracarboxylate dihydrate
• Authors of publication: Rafizadeh, Masoud; Aghayan, Hassan; Amani, Vahid
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5034 - o5035
• a: 6.4283 ± 0.0009 Å
• b: 8.3936 ± 0.0012 Å
• c: 9.8926 ± 0.0013 Å
• α: 112.393 ± 0.005°
• β: 105.71 ± 0.005°
• γ: 95.883 ± 0.005°
• Cell volume: 462.23 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes