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Information card for entry 2243393
Preview
Coordinates | 2243393.cif |
---|---|
Structure factors | 2243393.hkl |
Original IUCr paper | HTML |
Chemical name | 4-(4-Fluorophenyl)piperazin-1-ium hydrogen oxalate |
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Formula | C12 H15 F N2 O4 |
Calculated formula | C12 H15 F N2 O4 |
SMILES | [NH2+]1CCN(CC1)c1ccc(F)cc1.C(=O)(C(=O)O)[O-] |
Title of publication | Three 4-(4-fluorophenyl)piperazin-1-ium salts containing organic anions: supramolecular assembly in one, two and three dimensions |
Authors of publication | Harish Chinthal, Chayanna; Yathirajan, Hemmige S.; Archana, Sreeramapura D.; Foro, Sabine; Glidewell, Christopher |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2020 |
Journal volume | 76 |
Journal issue | 6 |
Pages of publication | 841 - 847 |
a | 17.0606 ± 0.0006 Å |
b | 5.782 ± 0.0002 Å |
c | 12.5815 ± 0.0005 Å |
α | 90° |
β | 102.761 ± 0.004° |
γ | 90° |
Cell volume | 1210.44 ± 0.08 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.0395 |
Residual factor for significantly intense reflections | 0.0325 |
Weighted residual factors for significantly intense reflections | 0.0855 |
Weighted residual factors for all reflections included in the refinement | 0.0893 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
252095 (current) | 2020-05-16 | cif/ hkl/ Adding structures of 2243392, 2243393, 2243394 via cif-deposit CGI script. |
2243393.cif 2243393.hkl |
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Users of the data should acknowledge the original authors of the
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