Information card for entry 4114108

Structure parameters

• Formula: C175 H153 I N4 O26
• Calculated formula: C175 I N4 O26
• SMILES: Ic1ccc(cc1)OC.O1COc2c3cc4c(OCOc5c(c6OCOc7c([C@@H](c6cc5C4CCc4ccccc4)CCc4ccccc4)cc4c(OCOc5c(cc(c1c5C(=O)O)[C@H]3CCc1ccccc1)C4CCc1ccccc1)c7C(=O)O)C(=O)O)c2C(=O)O.O1c2c(c3cccnc3)c3OCOc4c5[C@@H](c3cc2[C@@H](c2c(OC1)c(c1cccnc1)c1OCOc3c([C@@H](CCc6ccccc6)c1c2)cc1[C@@H](c(c(OCOc1c3c1cnccc1)c4c1cccnc1)c5)CCc1ccccc1)CCc1ccccc1)CCc1ccccc1.O.c1cc(C)ccc1C.c1cc(C)ccc1C
• Title of publication: Guest-Induced Assembly of Tetracarboxyl-Cavitand and Tetra(3-pyridyl)-Cavitand into a Heterodimeric Capsule via Hydrogen Bonds and CH-Halogen and/or CH-π Interaction: Control of the Orientation of the Encapsulated Guest
• Authors of publication: Kenji Kobayashi; Kei Ishii; Shigeru Sakamoto; Toshiaki Shirasaka; Kentaro Yamaguchi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 10615 - 10624
• a: 12.408 ± 0.002 Å
• b: 15.433 ± 0.003 Å
• c: 21.717 ± 0.004 Å
• α: 101.477 ± 0.003°
• β: 104.861 ± 0.004°
• γ: 95.632 ± 0.004°
• Cell volume: 3890 ± 1.2 ų
• Cell temperature: 183.2 K
• Ambient diffraction temperature: 183.2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1636
• Residual factor for significantly intense reflections: 0.164
• Weighted residual factors for all reflections: 0.197
• Weighted residual factors for all reflections included in the refinement: 0.197
• Goodness-of-fit parameter for all reflections: 3.391
• Goodness-of-fit parameter for all reflections included in the refinement: 3.39
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No