Information card for entry 7219020

Structure parameters

• Formula: C42 H56 O10
• Calculated formula: C42 H56 O10
• SMILES: Oc1c2cc(c(O)c1C)C(CC)c1c(O)c(c(O)c(c1)C(CC)c1c(O)c(c(O)c(c1)C(CC)c1c(O)c(c(O)c(c1)C2CC)C)C)C.OC.OC
• 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: 12.1523 ± 0.0017 Å
• b: 12.5597 ± 0.0019 Å
• c: 14.3332 ± 0.0014 Å
• α: 104.789 ± 0.011°
• β: 102.134 ± 0.01°
• γ: 107.641 ± 0.013°
• Cell volume: 1915 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0937
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.1768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No