Information card for entry 7219021

Structure parameters

• Formula: C85 H122 Cl N O22
• Calculated formula: C85 H122 Cl N O22
• 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: 12.6722 ± 0.0004 Å
• b: 15.1699 ± 0.0005 Å
• c: 22.9465 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4411.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 48
• Hermann-Mauguin space group symbol: P n n n
• Hall space group symbol: -P 2ab 2bc
• Residual factor for all reflections: 0.0806
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1836
• Weighted residual factors for all reflections included in the refinement: 0.205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No