Information card for entry 2017604

Structure parameters

• Formula: C14 H14 F4 N4 O2
• Calculated formula: C14 H14 F4 N4 O2
• SMILES: Fc1c(F)c(Cn2cncc2)c(c(c1Cn1cncc1)F)F.O.O
• Title of publication: An ice-like water hexamer with øverline{3} symmetry in the hydrogen-bonded structure of 2,3,5,6-tetrafluoro-1,4-bis(imidazol-1-ylmethyl)benzene dihydrate
• Authors of publication: Xu, Huan; Mi, Jin-Ling; Hu, Zhao-Jian; Guo, Xiu-Kai; Chen, Qun
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o151 - o153
• a: 17.753 ± 0.01 Å
• b: 17.753 ± 0.01 Å
• c: 12.756 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3482 ± 3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes