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Information card for entry 2022716
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 2022716.cif |
---|---|
Structure factors | 2022716.hkl |
Original IUCr paper | HTML |
Chemical name | 4-(4-Methoxyphenyl)piperazin-1-ium 4-methylbenzoate monohydrate |
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Formula | C19 H26 N2 O4 |
Calculated formula | C19 H26 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 | 6.1481 ± 0.0013 Å |
b | 7.3467 ± 0.0012 Å |
c | 19.98 ± 0.004 Å |
α | 80.19 ± 0.006° |
β | 86.089 ± 0.005° |
γ | 82.843 ± 0.006° |
Cell volume | 881.3 ± 0.3 Å3 |
Cell temperature | 90 ± 0.2 K |
Ambient diffraction temperature | 90 ± 0.2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0595 |
Residual factor for significantly intense reflections | 0.0381 |
Weighted residual factors for significantly intense reflections | 0.0718 |
Weighted residual factors for all reflections included in the refinement | 0.0799 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2022716.html
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