Information card for entry 2007674

Structure parameters

• Chemical name: trimethylenediammonium bis(monohydrogenoxalate) monohydrate (β-form)
• Formula: C7 H16 N2 O9
• Calculated formula: C7 H16 N2 O9
• SMILES: C(C[NH3+])C[NH3+].C(=O)(C(=O)O)[O-].O.C(=O)(C(=O)O)[O-]
• Title of publication: Ethylenediammonium Bis(monohydrogen oxalate) Monohydrate and Two Modifications of Trimethylenediammonium Bis(monohydrogen oxalate) Monohydrate
• Authors of publication: Barnes, John C.; Longhurst, Rayne W.; Weakley, Timothy J.R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 9
• Pages of publication: 1347 - 1351
• a: 6.7954 ± 0.0008 Å
• b: 16.1594 ± 0.0013 Å
• c: 5.6307 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 618.3 ± 0.14 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No