Information card for entry 7223956

Structure parameters

• Formula: C57 H52 Cl4 F2 N4 O18
• Calculated formula: C57 H52 Cl4 F2 N4 O18
• SMILES: Fc1cc(Oc2c3cc(Oc4cc(F)c(N(=O)=O)cc4N(=O)=O)c(c2)Cc2c(OC)cc(c(OC)c2)Cc2c(OC)cc(c(OC)c2)Cc2c(OC)cc(c(OC)c2)Cc2c(OC)cc(c(OC)c2)C3)c(N(=O)=O)cc1N(=O)=O.ClCCl.ClCCl
• Title of publication: Pillar[5]arene derivatives containing two dinitrophenyl rings: Syntheses, conformations and the tubular self assembly in the solid state
• Authors of publication: Xue, Min; Xu, Xiaoyan; An, Jianggen; Wang, Jie; Yang, Yong; Liu, Yongsong
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 10.9412 ± 0.0005 Å
• b: 15.9438 ± 0.0006 Å
• c: 37.9153 ± 0.0015 Å
• α: 90°
• β: 102.511 ± 0.004°
• γ: 90°
• Cell volume: 6457.1 ± 0.5 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0906
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1875
• Weighted residual factors for all reflections included in the refinement: 0.2005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No