Information card for entry 2007372

Structure parameters

• Chemical name: Diethylenetriammonium oxalate hydrate (2:3:4)
• Formula: C14 H40 N6 O16
• Calculated formula: C14 H40 N6 O16
• SMILES: C([NH3+])C[NH2+]CC[NH3+].C(=O)([O-])C(=O)[O-].C(=O)([O-])C(=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: 8.5553 ± 0.0011 Å
• b: 9.2494 ± 0.0011 Å
• c: 9.3431 ± 0.0008 Å
• α: 66.011 ± 0.009°
• β: 72.016 ± 0.009°
• γ: 86.618 ± 0.01°
• Cell volume: 640.58 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0547
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 0.912
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No