Information card for entry 4118825

Structure parameters

• Formula: C60 H61 N O13
• Calculated formula: C60 H61 N O13
• SMILES: C1c2cc(c(Cc3c(cc(Cc4c(cc(Cc5c(cc(Cc6c(cc1c(c6)c1ccc(cc1)C(=O)O)c1ccc(cc1)C(=O)O)c(c5)OC)OC)c(c4)OC)OC)c(c3)OC)OC)cc2OC)OC.CN(C)C=O
• Title of publication: Incorporation of an A1/A2-Difunctionalized Pillar[5]arene into a Metal-Organic Framework
• Authors of publication: Nathan L. Strutt; David Fairen-Jimenez; Julien Iehl; Marianne B. Lalonde; Randall Q. Snurr; Omar K. Farha; Joseph T. Hupp; J. Fraser Stoddart
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 17436 - 17439
• a: 14.5211 ± 0.0002 Å
• b: 34.3107 ± 0.0004 Å
• c: 11.8765 ± 0.0001 Å
• α: 90°
• β: 97.264 ± 0.001°
• γ: 90°
• Cell volume: 5869.73 ± 0.12 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: 0.0669
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1587
• Weighted residual factors for all reflections included in the refinement: 0.1648
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No