Information card for entry 7240824

Structure parameters

• Common name: diethylammonium diphenylacetate
• Formula: C18 H23 N O2
• Calculated formula: C18 H23 N O2
• SMILES: [O-]C(=O)C(c1ccccc1)c1ccccc1.[NH2+](CC)CC
• Title of publication: Ring stacking and laddering in ammonium carboxylate salts: extension to secondary ammonium salts
• Authors of publication: Odendal, James A.; Bruce, Jocelyn C.; Koch, Klaus R.; Haynes, Delia A.
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 8.3067 ± 0.0007 Å
• b: 16.4097 ± 0.0013 Å
• c: 11.4319 ± 0.0009 Å
• α: 90°
• β: 96.388 ± 0.001°
• γ: 90°
• Cell volume: 1548.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0537
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No