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Information card for entry 2238525
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| Coordinates | 2238525.cif |
|---|---|
| Structure factors | 2238525.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Amino-1<i>H</i>-pyrazol-2-ium trifluoroacetate |
|---|---|
| Formula | C5 H6 F3 N3 O2 |
| Calculated formula | C5 H6 F3 N3 O2 |
| Title of publication | 3-Amino-1<i>H</i>-pyrazol-2-ium trifluoroacetate |
| Authors of publication | Yamuna, T. S.; Jasinski, Jerry P.; Scadova, Derek R.; Yathirajan, H. S.; Kaur, Manpreet |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | o1425 - o1426 |
| a | 10.9292 ± 0.0008 Å |
| b | 10.9332 ± 0.0006 Å |
| c | 13.7002 ± 0.0013 Å |
| α | 90° |
| β | 107.939 ± 0.009° |
| γ | 90° |
| Cell volume | 1557.5 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0668 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.1204 |
| Weighted residual factors for all reflections included in the refinement | 0.1358 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181307 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/85. |
2238525.cif 2238525.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238525.cif 2238525.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238525.cif 2238525.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238525.cif 2238525.hkl |
| 88664 | 2013-10-02 | cif/ Adding structures of 2238525 via cif-deposit CGI script. |
2238525.cif |
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Users of the data should acknowledge the original authors of the
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