Information card for entry 4135622

Structure parameters

• Formula: C20 H15 N3 O2
• Calculated formula: C20 H15 N3 O2
• SMILES: c1(c2c(cccc2)O)nc(c2c(cccc2)O)n(c2ccccc2)n1
• Title of publication: Deferasirox (ExJade): An FDA-Approved AIEgen Platform with Unique Photophysical Properties.
• Authors of publication: Sedgwick, Adam C.; Yan, Kai-Cheng; Mangel, Daniel N.; Shang, Ying; Steinbrueck, Axel; Han, Hai-Hao; Brewster, 2nd, James T; Hu, Xi-Le; Snelson, Dylan W.; Lynch, Vincent M.; Tian, He; He, Xiao-Peng; Sessler, Jonathan L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2021
• Journal volume: 143
• Journal issue: 3
• Pages of publication: 1278 - 1283
• a: 8.071 ± 0.002 Å
• b: 9.968 ± 0.003 Å
• c: 10.206 ± 0.003 Å
• α: 101.062 ± 0.006°
• β: 97.362 ± 0.006°
• γ: 100.442 ± 0.007°
• Cell volume: 781.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 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: 0.0611
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No