Information card for entry 2310765

Structure parameters

• Formula: C17 H22 F N O2
• Calculated formula: C17 H22 F N O2
• Title of publication: N-H...O and C-H...F hydrogen bonds in the incommensurately modulated crystal structure of adamantan-1-ammonium 4-fluorobenzoate.
• Authors of publication: Schönleber, Andreas; van Smaalen, Sander; Weiss, Hans Christoph; Kesel, Andreas J.
• Journal of publication: Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 4
• Pages of publication: 652 - 659
• a: 10.8498 ± 0.0001 Å
• b: 6.5247 ± 0.0001 Å
• c: 21.3826 ± 0.0003 Å
• α: 90°
• β: 98.246 ± 0.001°
• γ: 90°
• Cell volume: 1498.06 ± 0.03 ų
• Cell temperature: 97 ± 0.1 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0953
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections included in the refinement: 0.0713
• Goodness-of-fit parameter for significantly intense reflections: 2.17
• Goodness-of-fit parameter for all reflections included in the refinement: 1.76
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No