Information card for entry 7241822

Structure parameters

• Formula: C67 H72.54 N2 O35.27
• Calculated formula: C66.992 H60.57 N2 O35.373
• 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: 21.4549 ± 0.0004 Å
• b: 12.5308 ± 0.0001 Å
• c: 26.2757 ± 0.0004 Å
• α: 90°
• β: 111.934 ± 0.002°
• γ: 90°
• Cell volume: 6552.8 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0938
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1993
• Weighted residual factors for all reflections included in the refinement: 0.2187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No