Information card for entry 1534393

Structure parameters

• Formula: C86 H74 Cl4 F12 N6 O5 P2
• Calculated formula: C86 H74 Cl4 F12 N6 O5 P2
• SMILES: ClCCl.ClCCl.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O1c2nc3nc(Oc4cc5c(cc4)C4c6c(cccc6)C5c5c4ccc(Oc4nc6nc(Oc7cc8c(cc7)C7c9c(cccc9)C8c8c7ccc1c8)ccc6cc4)c5)ccc3cc2.OCCC[n+]1ccc(cc1)c1cc[n+](cc1)Cc1cc(cc(c1)C(C)(C)C)C(C)(C)C
• 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: 11.1928 ± 0.0019 Å
• b: 21.893 ± 0.004 Å
• c: 32.961 ± 0.006 Å
• α: 90°
• β: 92.044 ± 0.003°
• γ: 90°
• Cell volume: 8072 ± 2 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1526
• Residual factor for significantly intense reflections: 0.1285
• Weighted residual factors for significantly intense reflections: 0.302
• Weighted residual factors for all reflections included in the refinement: 0.3181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.192
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No