Information card for entry 1503218

Structure parameters

• Formula: C78 H110 Cl2 N O10
• Calculated formula: C78 H110 Cl2 N O10
• SMILES: O(c1c2cc(OCC(C)C)c(Cc3c(OCC(C)C)cc(c(OCC(C)C)c3)Cc3c(OCC(C)C)cc(c(OC=C(C)C)c3)Cc3cc(OCC(C)C)c(cc3OC=C(C)C)Cc3c(OC=C(C)C)cc(c(OCC(C)C)c3)C2)c1)CC(C)C.ClCCl.CC#N
• Title of publication: DIBPillar[n]arenes (n = 5, 6): syntheses, X-ray crystal structures, and complexation with n-octyltriethyl ammonium hexafluorophosphate.
• Authors of publication: Han, Chengyou; Ma, Fengying; Zhang, Zibin; Xia, Binyuan; Yu, Yihua; Huang, Feihe
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 19
• Pages of publication: 4360 - 4363
• a: 55.9475 ± 0.0011 Å
• b: 44.3294 ± 0.0018 Å
• c: 12.4822 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 30957.3 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0977
• Residual factor for significantly intense reflections: 0.0863
• Weighted residual factors for significantly intense reflections: 0.2438
• Weighted residual factors for all reflections included in the refinement: 0.2582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No