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Information card for entry 2022714
Preview
Coordinates | 2022714.cif |
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Structure factors | 2022714.hkl |
Original IUCr paper | HTML |
Chemical name | 4-(4-Methoxyphenyl)piperazin-1-ium 2,3,4,5,6-pentafluorobenzoate monohydrate |
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Formula | C18 H19 F5 N2 O4 |
Calculated formula | C18 H19 F5 N2 O4 |
Title of publication | Syntheses and crystal structures of four 4-(4-meth-oxy-phen-yl)piperazin-1-ium salts: tri-fluoro-acetate, 2,3,4,5,6-penta-fluoro-benzoate, 4-iodo-benzoate, and a polymorph with 4-methyl-benzoate. |
Authors of publication | Vinaya, ?; Basavaraju, Yeriyur B.; Yathirajan, Hemmige S.; Parkin, Sean |
Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
Year of publication | 2023 |
Journal volume | 79 |
Journal issue | Pt 4 |
Pages of publication | 380 - 385 |
a | 16.9733 ± 0.0007 Å |
b | 8.3512 ± 0.0004 Å |
c | 13.298 ± 0.0004 Å |
α | 90° |
β | 101.494 ± 0.001° |
γ | 90° |
Cell volume | 1847.16 ± 0.13 Å3 |
Cell temperature | 90 ± 0.2 K |
Ambient diffraction temperature | 90 ± 0.2 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 | 0.0353 |
Residual factor for significantly intense reflections | 0.0308 |
Weighted residual factors for significantly intense reflections | 0.0792 |
Weighted residual factors for all reflections included in the refinement | 0.0825 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
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