Information card for entry 2007675

Structure parameters

• Chemical name: trimethylenediammonium bis(monohydrogenoxalate) monohydrate
• Formula: C7 H16 N2 O9
• Calculated formula: C7 H16 N2 O9
• SMILES: C(CC[NH3+])[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: 14.6727 ± 0.0019 Å
• b: 7.3876 ± 0.0006 Å
• c: 11.3348 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1228.6 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71079 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No