Information card for entry 7241821

Structure parameters

• Formula: C69 H79 N2 O36.5
• Calculated formula: C69 H67.11 N2 O36.5
• Title of publication: Unveiling the structural features of the host‒guest complexes of carboxylated pillar[5]arene with viologen derivatives
• Authors of publication: Butkiewicz, Helena; Kosiorek, Sandra; Sashuk, Volodymyr; Danylyuk, Oksana
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 5
• Pages of publication: 1075 - 1082
• a: 21.8515 ± 0.0014 Å
• b: 12.375 ± 0.0006 Å
• c: 27.435 ± 0.002 Å
• α: 90°
• β: 112.883 ± 0.009°
• γ: 90°
• Cell volume: 6834.9 ± 0.9 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1278
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.1803
• Weighted residual factors for all reflections included in the refinement: 0.2038
• Goodness-of-fit parameter for all reflections included in the refinement: 0.881
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No