Information card for entry 7102592

Structure parameters

• Formula: C12 H20 N2 O8
• Calculated formula: C12 H20 N2 O8
• SMILES: C(=O)(CC(=O)O)[O-].C(=O)(CC(=O)O)[O-].C1C[NH+]2CC[NH+]1CC2
• Title of publication: Solid-state versus solution preparation of two crystal forms of [HN(CH2CH2)3NH][OOC(CH2)COOH]2. Polymorphs or hydrogen bond isomers?
• Authors of publication: Braga, Dario; Maini, Lucia
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 8
• Pages of publication: 976 - 977
• a: 6.807 ± 0.003 Å
• b: 8.939 ± 0.004 Å
• c: 11.833 ± 0.007 Å
• α: 94.54 ± 0.04°
• β: 90.75 ± 0.04°
• γ: 94 ± 0.03°
• Cell volume: 715.9 ± 0.6 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: 0.0503
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No