Information card for entry 2018263

Structure parameters

• Common name: <i>p</i>-phenetidinium hydrogen phthalate
• Chemical name: 4-ethoxyanilinium 2-carboxybenzoate
• Formula: C16 H17 N O5
• Calculated formula: C16 H17 N O5
• SMILES: O=C(O)c1c(cccc1)C(=O)[O-].O(c1ccc([NH3+])cc1)CC
• Title of publication: Self-assembled supramolecular sheet- and channel-type frameworks in the <i>p</i>-phenetidinium hydrogen phthalate and cyclohexylaminium hydrogen phthalate hemihydrate salts
• Authors of publication: Jagan, R.; Sivakumar, K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o373 - o377
• a: 3.9983 ± 0.0001 Å
• b: 9.2595 ± 0.0002 Å
• c: 19.8227 ± 0.0005 Å
• α: 89.67 ± 0.001°
• β: 84.947 ± 0.001°
• γ: 86.708 ± 0.001°
• Cell volume: 729.82 ± 0.03 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0522
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes