Information card for entry 4128409

Structure parameters

• Formula: C12 H17 F9 N6 O7
• Calculated formula: C12 H17 F9 N6 O7
• SMILES: FC(F)(F)c1nc2c3[nH]c(nc3c3[nH]c(nc3c2[nH]1)C(F)(F)F)C(F)(F)F.O.O.O.O.O.O.O
• Title of publication: Supercooling Behavior and Dipole-Glass-like Relaxation in a Three-Dimensional Water Framework.
• Authors of publication: Huang, Rui-Kang; Wang, Sha-Sha; Liu, De-Xuan; Li, Xin; Song, Jian-Ming; Xia, Yuan-Hua; Zhou, Dong-Dong; Huang, Jin; Zhang, Wei-Xiong; Chen, Xiao-Ming
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 14
• Pages of publication: 5645 - 5649
• a: 12.297 ± 0.003 Å
• b: 7.774 ± 0.0016 Å
• c: 20.789 ± 0.004 Å
• α: 90°
• β: 90.85 ± 0.03°
• γ: 90°
• Cell volume: 1987.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1762
• Weighted residual factors for all reflections included in the refinement: 0.1849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.6525 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No