Information card for entry 2102637

Structure parameters

• Common name: diethylammonium hydrogen phtalate
• Chemical name: Diethylammonium hydrogen phthalate
• Formula: C12 H17 N O4
• Calculated formula: C12 H17 N O4
• SMILES: O=C(O)c1c(cccc1)C(=O)[O-].[NH2+](CC)CC
• Title of publication: Structures of three salts of phthalic acid; variation in crystal packing and geometry of the hydrogen phthalate ion
• Authors of publication: Langkilde, A.; Madsen, D.; Larsen, S.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: 502 - 511
• a: 23.289 ± 0.005 Å
• b: 10.279 ± 0.003 Å
• c: 15.298 ± 0.002 Å
• α: 90°
• β: 93.8 ± 0.02°
• γ: 90°
• Cell volume: 3654.1 ± 1.4 ų
• Cell temperature: 122.4 ± 0.5 K
• Ambient diffraction temperature: 122.4 ± 0.5 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: 0.0494
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes