Information card for entry 7231002

Structure parameters

• Common name: 1-Adamantylacetic acid
• Chemical name: 1-Adamantaneacetic acid
• Formula: C12 H18 O2
• Calculated formula: C12 H18 O2
• Title of publication: From serendipity to supramolecular design: assessing the utility of computed crystal form landscapes in inferring the risks of crystal hydration in carboxylic acids
• Authors of publication: Mohamed, Sharmarke; Li, Liang
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 39
• Pages of publication: 6026
• a: 18.173 ± 0.013 Å
• b: 6.598 ± 0.005 Å
• c: 18.585 ± 0.013 Å
• α: 90°
• β: 111.339 ± 0.011°
• γ: 90°
• Cell volume: 2076 ± 3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• 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: 0.0737
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No