Information card for entry 1564340

Structure parameters

• Chemical name: 1^4^,7^4^:1^6^,3^6^:3^4^,5^6^:5^4^,7^6^-Tetrakis(4,5-dihydroxy[1,2]benzeno)-2,4,6,8-tetraethyl-1,3,5,7(1,3)-tetrabenzenacyclooctaphane
• Formula: C143 H154.89 Br Cl1.11 N O23.63
• Calculated formula: C143 H154.89 Br Cl1.11 N O23.63
• Title of publication: Rigid, biconical hydrogen-bonded dimers that strongly encapsulate cationic guests in solution and the solid state
• Authors of publication: Smith, Jordan N.; Ennis, Courtney; Lucas, Nigel T.
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 16.8535 ± 0.0002 Å
• b: 17.7481 ± 0.0002 Å
• c: 26.0471 ± 0.0004 Å
• α: 82.901 ± 0.001°
• β: 71.963 ± 0.001°
• γ: 64.534 ± 0.001°
• Cell volume: 6688.07 ± 0.16 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0824
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1654
• Weighted residual factors for all reflections included in the refinement: 0.1815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No