Information card for entry 1534395

Structure parameters

• Formula: C99 H88 F6 N5 O7 P
• Calculated formula: C99 H88 F6 N5 O7 P
• SMILES: O1c2nc3nc(Oc4ccc5c(c4)C4c6c(C5c5ccccc45)ccc(Oc4nc5nc(Oc7cc8c(cc7)C7c9c(C8c8c7cccc8)cc1cc9)ccc5cc4)c6)ccc3cc2.O(c1ccc(c2cc[n+](Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2)cc1)CCOC(=O)c1cc(cc(c1)C(C)(C)C)C(C)(C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Guest-dependent directional complexation based on triptycene derived oxacalixarene: formation of oriented rotaxanes
• Authors of publication: Wang, Han-Xiao; Meng, Zheng; Xiang, Jun-Feng; Xia, Yu-Xiang; Sun, Yihua; Hu, Shu-Zhen; Chen, Hui; Yao, Jiannian; Chen, Chuan-Feng
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 1
• Pages of publication: 469
• a: 33.379 ± 0.005 Å
• b: 33.379 ± 0.005 Å
• c: 40.257 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 44853 ± 13 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1898
• Residual factor for significantly intense reflections: 0.1781
• Weighted residual factors for significantly intense reflections: 0.483
• Weighted residual factors for all reflections included in the refinement: 0.4905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No