Information card for entry 7114637

Structure parameters

• Formula: C67.5 H73 Cl N2 O12
• Calculated formula: C67.5 H73 Cl N2 O12
• SMILES: O(C)c1cc2c(OC)cc1Cc1cc(c(Cc3cc(OC)c(Cc4cc(OC)c(Cc5cc(OC)c(C2)cc5OC)cc4OC)cc3OC)cc1c1ccc(cc1)C(=O)N1CCC[C@H]1CO)c1ccc(cc1)C(=O)N1CCC[C@H]1CO.ClCCl
• Title of publication: Enantiopure pillar[5]arene active domains within a homochiral metal-organic framework
• Authors of publication: Nathan L. Strutt; Huacheng Zhang; J. Fraser Stoddart
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 7455
• a: 12.0918 ± 0.0005 Å
• b: 21.3853 ± 0.0009 Å
• c: 26.0509 ± 0.0012 Å
• α: 90°
• β: 92.817 ± 0.003°
• γ: 90°
• Cell volume: 6728.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.9 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0986
• Residual factor for significantly intense reflections: 0.0824
• Weighted residual factors for significantly intense reflections: 0.2261
• Weighted residual factors for all reflections included in the refinement: 0.2421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No