Information card for entry 1519847

Structure parameters

• Common name: dimethylcyclohexylammonium bicarbonate
• Formula: C9 H19 N O3
• Calculated formula: C9 H19 N O3
• SMILES: [NH+](C1CCCCC1)(C)C.C(=O)(O)[O-]
• Title of publication: Density Functional Theory Analysis of the Impact of Steric Interaction on the Function of Switchable Polarity Solvents.
• Authors of publication: McNally, Joshua S.; Noll, Bruce; Orme, Christopher J.; Wilson, Aaron D.
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2015
• Journal volume: 119
• Journal issue: 22
• Pages of publication: 6766
• a: 16.8512 ± 0.001 Å
• b: 11.1738 ± 0.0008 Å
• c: 11.0083 ± 0.0008 Å
• α: 90°
• β: 104.138 ± 0.003°
• γ: 90°
• Cell volume: 2010 ± 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: 0.0563
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No