Information card for entry 1549934

Structure parameters

• Common name: 1
• Formula: C114 H108 N16 O12
• Calculated formula: C114 H108 N16 O12
• SMILES: Oc1c2cc(cc1)C1=C3c4cc(C=NCCN5CCN=Cc6c(O)ccc(C7=C8c9cc(C=NCCN(CCN=Cc%10cc1ccc%10O)CCN=Cc1cc(C(=C(c%10cc(c(O)cc%10)C=NCC5)c5cc(c(O)cc5)C=NCCN(CCN=Cc5cc3ccc5O)CCN=Cc3cc7ccc3O)c3cc(c(O)cc3)C=NCCN(CCN=C2)CCN=Cc2cc8ccc2O)ccc1O)c(O)cc9)c6)c(O)cc4
• Title of publication: Chiral molecular face-rotating sandwich structures constructed through restricting the phenyl flipping of tetraphenylethylene.
• Authors of publication: Qu, Hang; Tang, Xiao; Wang, Xinchang; Li, Zhihao; Huang, Zheyu; Zhang, Hui; Tian, Zhongqun; Cao, Xiaoyu
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 47
• Pages of publication: 8814 - 8818
• a: 26.0567 ± 0.0005 Å
• b: 14.2086 ± 0.0003 Å
• c: 28.6868 ± 0.0006 Å
• α: 90°
• β: 94.091 ± 0.002°
• γ: 90°
• Cell volume: 10593.6 ± 0.4 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.081
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1504
• Weighted residual factors for all reflections included in the refinement: 0.1668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No