Information card for entry 2017126

Structure parameters

• Chemical name: 4,4'-(1,1,1,3,3,3-hexafluoroisopropylidene)diphthalic acid hexahydrate
• Formula: C19 H22 F6 O14
• Calculated formula: C19 H22 F6 O14
• SMILES: OC(=O)c1cc(ccc1C(=O)O)C(C(F)(F)F)(C(F)(F)F)c1ccc(c(c1)C(=O)O)C(=O)O.O.O.O.O.O.O
• Title of publication: A novel (3,4,10)-connected three-dimensional hydrogen-bonded supramolecular network containing a cyclic water hexamer
• Authors of publication: Zhou, Yan; Zhao, Wen-Na; Han, Lei
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o287 - o289
• a: 6.9425 ± 0.0014 Å
• b: 12.366 ± 0.003 Å
• c: 29.22 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2508.6 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0788
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes