Information card for entry 2243373

Structure parameters

• Chemical name: Ethane-1,2-diaminium 4,4'-(1,1,1,3,3,3-hexafluoropropane-2,2-diyl)dibenzoate monohydrate
• Formula: C19 H20 F6 N2 O5
• Calculated formula: C19 H20 F6 N2 O5
• SMILES: FC(F)(F)C(c1ccc(C(=O)[O-])cc1)(c1ccc(C(=O)[O-])cc1)C(F)(F)F.O.[NH3+]CC[NH3+]
• 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: 13.2518 ± 0.0003 Å
• b: 12.1773 ± 0.0003 Å
• c: 25.8419 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4170.14 ± 0.17 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes