Information card for entry 1534394

Structure parameters

• Formula: C106 H97 Cl21 F12 N6 O6 P2
• Calculated formula: C106 H97 Cl21 F12 N6 O6 P2
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O1c2cc3c(C4c5c(cccc5)C3c3c4ccc(Oc4nc5nc(Oc6ccc7C8c9ccc(Oc%10nc%11nc1ccc%11cc%10)cc9C(c1c8cccc1)c7c6)ccc5cc4)c3)cc2.O(CCC[n+]1ccc(cc1)c1cc[n+](Cc2cc(cc(c2)C(C)(C)C)C(C)(C)C)cc1)C(=O)c1cc(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: 11.354 ± 0.002 Å
• b: 17.925 ± 0.004 Å
• c: 30.835 ± 0.006 Å
• α: 103.44 ± 0.03°
• β: 93.42 ± 0.03°
• γ: 103.76 ± 0.03°
• Cell volume: 5884 ± 2 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1317
• Residual factor for significantly intense reflections: 0.1055
• Weighted residual factors for significantly intense reflections: 0.2671
• Weighted residual factors for all reflections included in the refinement: 0.2908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No