Information card for entry 2238898

Structure parameters

• Chemical name: Ethane-1,2-diaminium 2,2'-[terephthaloylbis(azanediyl)]diacetate tetrahydrate
• Formula: C14 H28 N4 O10
• Calculated formula: C14 H28 N4 O10
• SMILES: c1(ccc(cc1)C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-].C([NH3+])C[NH3+].O.O.O.O
• Title of publication: Ethane-1,2-diaminium 2,2'-[terephthaloylbis(azanediyl)]diacetate tetrahydrate
• Authors of publication: Pook, Niels-Patrick; Gjikaj, Mimoza; Adam, Arnold
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: o1731
• a: 7.371 ± 0.0011 Å
• b: 9.0675 ± 0.0011 Å
• c: 14.704 ± 0.002 Å
• α: 90°
• β: 105.041 ± 0.011°
• γ: 90°
• Cell volume: 949.1 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0442
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No