Information card for entry 4135621

Structure parameters

• Formula: C29 H22 N4 O2 S
• Calculated formula: C29 H22 N4 O2 S
• SMILES: c1(c2ccccc2OC)nc(c2c(cccc2)OC)nn1c1ccc(cc1)c1nc2c(cccc2)s1
• 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: 20.0963 ± 0.0018 Å
• b: 14.6995 ± 0.0014 Å
• c: 8.0035 ± 0.0007 Å
• α: 90°
• β: 94.679 ± 0.005°
• γ: 90°
• Cell volume: 2356.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No