Information card for entry 7219025

Structure parameters

• Formula: C45 H72 Cl2 N2 O13
• Calculated formula: C45 H68.6 Cl2 N2 O13
• Title of publication: Encapsulation of secondary and tertiary ammonium salts by resorcinarenes and pyrogallarenes: the effect of size and charge concentration
• Authors of publication: Beyeh, N. K.; Pan, F.; Valkonen, A.; Rissanen, K.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 5
• Pages of publication: 1182
• a: 11.509 ± 0.0003 Å
• b: 11.5275 ± 0.0002 Å
• c: 18.1749 ± 0.0004 Å
• α: 94.3636 ± 0.0017°
• β: 101.915 ± 0.0018°
• γ: 97.347 ± 0.0018°
• Cell volume: 2326.86 ± 0.09 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0639
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.159
• Weighted residual factors for all reflections included in the refinement: 0.1638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No