Information card for entry 2200056

Structure parameters

• Chemical name: Diethylenetriamine dihdrophthalate
• Formula: C12 H19 N3 O4
• Calculated formula: C12 H19 N3 O4
• SMILES: O=C([O-])c1c(cccc1)C(=O)[O-].[NH3+]CCNCC[NH3+]
• Title of publication: 2,2'-Iminobis(ethylammonium) phthalate
• Authors of publication: Edwards, Selvin H.; Kahwa, Ishenkumba A.; Mague, Joel T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 1
• Pages of publication: o22 - o23
• a: 11.7634 ± 0.0008 Å
• b: 11.025 ± 0.001 Å
• c: 12.0322 ± 0.0007 Å
• α: 90°
• β: 115.378 ± 0.001°
• γ: 90°
• Cell volume: 1409.89 ± 0.18 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: 0.105
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes