Information card for entry 2007373

Structure parameters

• Chemical name: Diethylenetriammonium oxalate hydrate (2:3:4)
• Formula: C14 H40 N6 O16
• Calculated formula: C14 H36 N6 O16
• SMILES: C(C[NH2+]CC[NH3+])[NH3+].C(=O)([O-])C(=O)[O-].O=C(C(=O)[O-])[O-].O.O.C(C[NH2+]CC[NH3+])[NH3+].C(=O)(C(=O)[O-])[O-].O.O
• Title of publication: Hydrogen Bonding in Two Forms of Bis(diethylenetriammonium) Trioxalate Tetrahydrate
• Authors of publication: Barnes, John C.; Weakley, Timothy J.R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 6
• Pages of publication: IUC9800025
• a: 19.3069 ± 0.0016 Å
• b: 6.6698 ± 0.0009 Å
• c: 12.0449 ± 0.0009 Å
• α: 90°
• β: 120.166 ± 0.007°
• γ: 90°
• Cell volume: 1341 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1548
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections included in the refinement: 0.2179
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes