Information card for entry 4105330

Structure parameters

• Formula: C75 H110 N2 O32
• Calculated formula: C75 H110 N2 O32
• SMILES: O1[C@@H]([C@H]2O[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O[C@H]5O[C@@H]([C@@H](O[C@H]6O[C@@H]([C@@H](O[C@H]7O[C@@H]([C@@H](O[C@@H]1[C@H](OC)[C@H]2OC)[C@H](OC)[C@H]7OC)COC)[C@H](OC)[C@H]6OC)COC)[C@H](OC)[C@H]5OC)COC)[C@H](OC)[C@H]4OC)COC)[C@H](OC)[C@H]3OC)COC)COc1cc(NC(=O)C)ccc1C#Cc1ccc(cc1)c1ccc(N)cc1.O
• Title of publication: Synthesis of Organic-Soluble Conjugated Polyrotaxanes by Polymerization of Linked Rotaxanes
• Authors of publication: Jun Terao; Susumu Tsuda; Yuji Tanaka; Kento Okoshi; Tetsuaki Fujihara; Yasushi Tsuji; Nobuaki Kambe
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 16004 - 16005
• a: 14.485 ± 0.003 Å
• b: 19.552 ± 0.004 Å
• c: 29.126 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8249 ± 3 ų
• Cell temperature: 153.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.2319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No