Information card for entry 7240823

Structure parameters

• Common name: dihexylammonium phenylacetate
• Formula: C20 H35 N O2
• Calculated formula: C20 H35 N O2
• SMILES: O=C([O-])Cc1ccccc1.[NH2+](CCCCCC)CCCCCC
• 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: 8.557 ± 0.0014 Å
• b: 9.8287 ± 0.0016 Å
• c: 12.292 ± 0.002 Å
• α: 77.147 ± 0.003°
• β: 75.054 ± 0.003°
• γ: 83.311 ± 0.003°
• Cell volume: 971.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0865
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1324
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No