Information card for entry 1507175

Structure parameters

• Formula: C60 H62 N2 O14
• Calculated formula: C60 H62 N2 O14
• SMILES: Oc1c2cc(O)c(c1)Cc1c(O)cc(c(O)c1)Cc1cc(O)c(cc1O)Cc1c(O)cc(c(O)c1)Cc1c(O)cc(c(O)c1)Cc1cc(O)c(cc1O)C2.O=C(C)C.O=C(C)C.[n+]1(C)ccc(cc1)c1cc[n+](C)cc1
• Title of publication: per-Hydroxylated Pillar[6]arene: Synthesis, X-ray Crystal Structure, and Host-Guest Complexation.
• Authors of publication: Ma, Yingjie; Chi, Xiaodong; Yan, Xuzhou; Liu, Jiyong; Yao, Yong; Chen, Weixiang; Huang, Feihe; Hou, Jun-Li
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 6
• Pages of publication: 1532 - 1535
• a: 10.5343 ± 0.0006 Å
• b: 11.7677 ± 0.0008 Å
• c: 13.5796 ± 0.0006 Å
• α: 114.819 ± 0.005°
• β: 91.582 ± 0.004°
• γ: 108.48 ± 0.005°
• Cell volume: 1423.66 ± 0.17 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0881
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.2222
• Weighted residual factors for all reflections included in the refinement: 0.238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No