Information card for entry 2009350

Structure parameters

• Chemical name: 1-ethynyl-cyclohexylammonium acetate salt
• Formula: C10 H17 N O2
• Calculated formula: C10 H17 N O2
• SMILES: O=C([O-])C.[NH3+]C1(CCCCC1)C#C
• Title of publication: 1-Ethynylcyclohexylammonium acetate
• Authors of publication: Steiner, Thomas; Schreurs, Antoine M. M.; Kroon, Jan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 12
• Pages of publication: 2131 - 2132
• a: 24.573 ± 0.003 Å
• b: 6.477 ± 0.001 Å
• c: 17.435 ± 0.003 Å
• α: 90°
• β: 128.72 ± 0.01°
• γ: 90°
• Cell volume: 2165 ± 0.6 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No