Information card for entry 7229082

Structure parameters

• Chemical name: DFX-INA
• Formula: C27 H21 N5 O5
• Calculated formula: C27 H21 N5 O5
• SMILES: Oc1c(c2nc(nn2c2ccc(cc2)C(=O)O)c2c(O)cccc2)cccc1.O=C(N)c1ccncc1
• Title of publication: Investigation of the solid forms of deferasirox: solvate, co-crystal, and amorphous form
• Authors of publication: Du, Qiaohong; Xiong, Xinnuo; Suo, Zili; Tang, Peixiao; He, Jiawei; Zeng, Xia; Hou, Quan; Li, Hui
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 68
• Pages of publication: 43151
• a: 9.3205 ± 0.0003 Å
• b: 36.1503 ± 0.001 Å
• c: 7.1171 ± 0.0003 Å
• α: 90°
• β: 100.206 ± 0.003°
• γ: 90°
• Cell volume: 2360.08 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 4
• 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: 0.072
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No