Information card for entry 2312520

Structure parameters

• Chemical name: 1-Aza-4-azoniabicyclo[2.2.2]octane 4-hydroxybenzoate
• Formula: C13 H18 N2 O3
• Calculated formula: C13 H18 N2 O3
• Title of publication: Supramolecular hydrogen-bonded networks formed from copper(II) carboxylate dimers.
• Authors of publication: Abrahams, Brendan F.; Commons, Christopher J.; Hudson, Timothy A.; Sanchez-Arlt, Robin
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 6
• a: 15.3994 ± 0.0005 Å
• b: 10.6592 ± 0.0003 Å
• c: 16.9261 ± 0.0006 Å
• α: 90°
• β: 110.424 ± 0.004°
• γ: 90°
• Cell volume: 2603.68 ± 0.16 ų
• Cell temperature: 130 ± 0.1 K
• Ambient diffraction temperature: 130 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0688
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No