Information card for entry 7241820

Structure parameters

• Formula: C66 H81 Mg N2 O41.5
• Calculated formula: C66 H58 Mg N2 O41.5
• 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: 35.528 ± 0.0003 Å
• b: 12.9487 ± 0.0001 Å
• c: 33.1933 ± 0.0003 Å
• α: 90°
• β: 105.019 ± 0.001°
• γ: 90°
• Cell volume: 14748.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1045
• Residual factor for significantly intense reflections: 0.0994
• Weighted residual factors for significantly intense reflections: 0.2833
• Weighted residual factors for all reflections included in the refinement: 0.289
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No