Information card for entry 2018470

Structure parameters

• Chemical name: cyclododecylaminium cinnamate
• Formula: C21 H33 N O2
• Calculated formula: C21 H33 N O2
• SMILES: c1(ccccc1)/C=C/C(=O)[O-].C1(CCCCCCCCCCC1)[NH3+]
• Title of publication: Structural study of six cycloalkylammonium cinnamate salt structures featuring one-dimensional columns and two-dimensional hydrogen-bonded networks
• Authors of publication: Lemmerer, Andreas; Fernandes, Manuel A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o188 - o194
• a: 12.699 ± 0.0004 Å
• b: 5.891 ± 0.0002 Å
• c: 14.387 ± 0.004 Å
• α: 90°
• β: 110.855 ± 0.002°
• γ: 90°
• Cell volume: 1005.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes