Information card for entry 4037482

Structure parameters

• Formula: C62 H52 Cl2 N2 O3
• Calculated formula: C62 H46 Cl2 N2 O3
• SMILES: C(=C(c1ccccc1)c1ccc(cc1)[n+]1ccc(cc1)c1cc[n+](cc1)c1ccc(cc1)C(=C(c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.O.[Cl-].O.O.[Cl-]
• Title of publication: Cucurbit[10]uril-Based [2]Rotaxane: Preparation and Supramolecular Assembly-Induced Fluorescence Enhancement.
• Authors of publication: Yu, Yang; Li, Yawen; Wang, Xiaoqing; Nian, Hao; Wang, Le; Li, Jie; Zhao, Yanxia; Yang, Xiran; Liu, Simin; Cao, Liping
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 11
• Pages of publication: 5590 - 5596
• a: 54.96 ± 0.02 Å
• b: 9.068 ± 0.003 Å
• c: 12.209 ± 0.004 Å
• α: 90°
• β: 101.194 ± 0.009°
• γ: 90°
• Cell volume: 5969 ± 4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1345
• Residual factor for significantly intense reflections: 0.1022
• Weighted residual factors for significantly intense reflections: 0.2185
• Weighted residual factors for all reflections included in the refinement: 0.2298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No