Information card for entry 1553671

Structure parameters

• Formula: C39 H54 N4 O3
• Calculated formula: C39 H54 N4 O3
• SMILES: Oc1c(C(C)(C)C)cccc1/C=N/CCN(CC/N=C/c1c(O)c(ccc1)C(C)(C)C)CC/N=C/c1c(O)c(ccc1)C(C)(C)C
• Title of publication: Non-conjugated fluorescent molecular cages of salicylaldehyde-based tri-Schiff bases: AIE, enantiomers, mechanochromism, anion hosts/probes, and cell imaging properties
• Authors of publication: Zhang, Xiaohong; Shi, Jun; Shen, Guangyu; Gou, Fei; Cheng, Jinghui; Zhou, Xiangge; Xiang, Haifeng
• Journal of publication: Materials Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 1
• Journal issue: 6
• Pages of publication: 1041
• a: 12.9272 ± 0.0004 Å
• b: 13.0256 ± 0.0004 Å
• c: 23.4928 ± 0.0006 Å
• α: 82.005 ± 0.002°
• β: 79.707 ± 0.002°
• γ: 86.311 ± 0.002°
• Cell volume: 3851.2 ± 0.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0882
• Residual factor for significantly intense reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.2199
• Weighted residual factors for all reflections included in the refinement: 0.2383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No