Information card for entry 2243372

Structure parameters

• Chemical name: Dipyridinium 4,4'-(1,1,1,3,3,3-hexafluoropropane-2,2-diyl)dibenzoate 4,4'-(1,1,1,3,3,3-hexafluoropropane-2,2-diyl)dibenzoic acid
• Formula: C22 H15 F6 N O4
• Calculated formula: C44 H30 F12 N2 O8
• SMILES: FC(F)(F)C(c1ccc(C(=O)O)cc1)(c1ccc(cc1)C(=O)O)C(F)(F)F.FC(F)(F)C(c1ccc(cc1)C(=O)[O-])(c1ccc(C(=O)[O-])cc1)C(F)(F)F.[nH+]1ccccc1.[nH+]1ccccc1
• Title of publication: Hydrogen-bonding patterns in 2,2-bis(4-methylphenyl)hexafluoropropane pyridinium and ethylenediammonium salt crystals
• Authors of publication: Sugiyama, Haruki
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 5
• Pages of publication: 742 - 746
• a: 25.5453 ± 0.0007 Å
• b: 13.4125 ± 0.0004 Å
• c: 11.8879 ± 0.0004 Å
• α: 90°
• β: 91.644 ± 0.003°
• γ: 90°
• Cell volume: 4071.4 ± 0.2 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• 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: 0.0375
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes