Information card for entry 4114109

Structure parameters

• Formula: C206 H189 N5 O26
• Calculated formula: C206 N5 O26
• SMILES: O1c2c(c3cnccc3)c3OCOc4c(c5cnccc5)c5c6cc4[C@H](c3cc2[C@H](c2cc4c(OCOc7c(c8cnccc8)c(OCO5)c(cc7[C@@H]4CCc4ccccc4)[C@H]6CCc4ccccc4)c(c2OC1)c1cnccc1)CCc1ccccc1)CCc1ccccc1.c1(ccc(cc1)C)C.O=C(O)c1c2OCOc3c(C(=O)O)c4OCOc5c(C(=O)O)c6OCOc7c(C(=O)O)c8OCOc1ccc2C(CCc1ccccc1)c3cc4[C@@H](c5cc6[C@@H](c7cc8CCCc1ccccc1)CCc1ccccc1)CCc1ccccc1.O=N(=O)c1ccccc1.c1(ccc(cc1)C)C.c1(C)ccc(C)cc1.c1(ccc(cc1)C)C.c1c(ccc(c1)C)C.c1(ccc(cc1)C)C
• 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: 12.57 ± 0.003 Å
• b: 19.354 ± 0.004 Å
• c: 21.471 ± 0.005 Å
• α: 63.99 ± 0.04°
• β: 75.32 ± 0.05°
• γ: 76.08 ± 0.05°
• Cell volume: 4491 ± 2 ų
• Cell temperature: 103.2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for significantly intense reflections: 0.159
• Weighted residual factors for all reflections included in the refinement: 0.173
• Goodness-of-fit parameter for all reflections included in the refinement: 4.633
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No