Information card for entry 7219024

Structure parameters

• Formula: C44 H66 Cl N O11
• Calculated formula: C42 H56 Cl N O8
• 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: 22.4355 ± 0.0013 Å
• b: 12.3522 ± 0.0006 Å
• c: 15.3459 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4252.8 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.113
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.1485
• Weighted residual factors for all reflections included in the refinement: 0.1652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No