Information card for entry 2229451

Structure parameters

• Common name: Decylammonium octanoate
• Chemical name: Decylammonium octanoate
• Formula: C18 H39 N O2
• Calculated formula: C18 H39 N O2
• SMILES: [NH3+]CCCCCCCCCC.[O-]C(=O)CCCCCCC
• Title of publication: Decylammonium octanoate
• Authors of publication: Jefferson, Andrew E.; Sun, Chenguang; Bond, Andrew D.; Clarke, Stuart M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o655
• a: 5.5526 ± 0.0002 Å
• b: 44.489 ± 0.002 Å
• c: 8.0931 ± 0.0004 Å
• α: 90°
• β: 100.788 ± 0.003°
• γ: 90°
• Cell volume: 1963.9 ± 0.15 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0967
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes