Information card for entry 4135617

Structure parameters

• Formula: C91 H0.5 O29
• Calculated formula: C90 H87 O30
• SMILES: O(c1c2Cc3c(OC)cc(c(OC)c3)Cc3c(OC)cc(c(OC)c3)Cc3c(OC)cc(c(OC)c3)Cc3c(OC)cc(Cc(c(OC)c2)c1)c(OC)c3)C.O=C1C2=CC(=O)C(=C1)CC1=CC(=O)C(=CC1=O)CC1=CC(=O)C(=CC1=O)CC1=CC(=O)C(=CC1=O)CC1=CC(=O)C(=CC1=O)C2.OC(=O)C.OC(=O)C.C(=O)(O)C.OC(=O)C.OC(=O)C
• Title of publication: Guest-Binding-Induced Interhetero Hosts Charge Transfer Crystallization: Selective Coloration of Commonly Used Organic Solvents.
• Authors of publication: Mi, Yan; Ma, Jingyu; Liang, Wenting; Xiao, Chao; Wu, Wanhua; Zhou, Dayang; Yao, Jiabin; Sun, Wenjia; Sun, Junliang; Gao, Guowei; Chen, Xiaochuan; Chruma, Jason J.; Yang, Cheng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2021
• Journal volume: 143
• Journal issue: 3
• Pages of publication: 1553 - 1561
• a: 12.0109 ± 0.0003 Å
• b: 16.9861 ± 0.0004 Å
• c: 21.9656 ± 0.0004 Å
• α: 83.59 ± 0.002°
• β: 75.478 ± 0.002°
• γ: 70.196 ± 0.002°
• Cell volume: 4079.88 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1271
• Residual factor for significantly intense reflections: 0.116
• Weighted residual factors for significantly intense reflections: 0.3463
• Weighted residual factors for all reflections included in the refinement: 0.3547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No