Information card for entry 7120666

Structure parameters

• Common name: cyclohexyldimethylammonium bicarbonate
• Chemical name: cyclohexyldimethylammonium bicarbonate
• Formula: C9 H19 N O3
• Calculated formula: C9 H19 N O3
• SMILES: [NH+](C1CCCCC1)(C)C.C(=O)(O)[O-]
• Title of publication: Self-assembly of molecular ions via like-charge ion interactions and through-space defined organic domains
• Authors of publication: McNally, Joshua S.; Wang, Xiaoping; hoffmann, christina; Wilson, Aaron Doyle
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 16.8486 ± 0.0006 Å
• b: 11.1632 ± 0.0004 Å
• c: 10.9951 ± 0.0005 Å
• α: 90°
• β: 104.09 ± 0.003°
• γ: 90°
• Cell volume: 2005.79 ± 0.14 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: 0.0547
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.195
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: neutrons
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No