Information card for entry 4135623

Structure parameters

• Formula: C27 H18 N4 O2 S
• Calculated formula: C27 H18 N4 O2 S
• SMILES: c1(c2c(cccc2)O)nn(c(c2c(cccc2)O)n1)c1ccc(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: 31.4363 ± 0.0009 Å
• b: 8.9581 ± 0.0002 Å
• c: 7.7402 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2179.71 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No