Information card for entry 1549935

Structure parameters

• Common name: 2
• Formula: C114 H108 N16 O12
• Calculated formula: C114 H108 N16 O12
• SMILES: Oc1c2cc(C3=C4c5cc(c(O)cc5)C=NCCN5CCN=Cc6cc(C7=C8c9cc(C=NCCN(CCN=C2)CCN=Cc2cc(ccc2O)C(=C(c2cc(C=NCC5)c(O)cc2)c2cc(c(O)cc2)C=NCCN(CCN=Cc2cc8ccc2O)CCN=Cc2cc3ccc2O)c2cc(c(O)cc2)C=NCCN(CCN=Cc2cc7ccc2O)CCN=Cc2cc4ccc2O)c(O)cc9)ccc6O)cc1
• 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: 19.0205 ± 0.0003 Å
• b: 20.3813 ± 0.0004 Å
• c: 30.1755 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11697.9 ± 0.4 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.161
• Weighted residual factors for all reflections included in the refinement: 0.1688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No