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Information card for entry 2238965
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| Coordinates | 2238965.cif |
|---|---|
| Structure factors | 2238965.hkl |
| Original IUCr paper | HTML |
| Common name | (Z)-3-amino-4-(2-phenylhydrazono)pyrazol-5(4H)-one |
|---|---|
| Chemical name | (<i>Z</i>)-3-Amino-4-(2-phenylhydrazinylidene)-1<i>H</i>-pyrazol-5(4<i>H</i>)-one |
| Formula | C9 H9 N5 O |
| Calculated formula | C9 H9 N5 O |
| SMILES | O=C1NN=C(/C1=N/Nc1ccccc1)N |
| Title of publication | A second polymorph of (<i>Z</i>)-3-amino-4-(2-phenylhydrazinylidene)-1<i>H</i>-pyrazol-5(4<i>H</i>)-one |
| Authors of publication | Elgazwy, Abdel-Sattar S. Hamad; Jones, Peter G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | o141 - o142 |
| a | 6.4433 ± 0.0004 Å |
| b | 7.4563 ± 0.0005 Å |
| c | 10.1989 ± 0.0006 Å |
| α | 80.005 ± 0.005° |
| β | 81.271 ± 0.005° |
| γ | 70.512 ± 0.005° |
| Cell volume | 452.58 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0399 |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for significantly intense reflections | 0.1046 |
| Weighted residual factors for all reflections included in the refinement | 0.1069 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181889 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/89. |
2238965.cif 2238965.hkl |
| 181308 | 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 2/23/89. |
2238965.cif 2238965.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. |
2238965.cif 2238965.hkl |
| 104797 | 2014-03-11 | cif/ hkl/ Adding structures of 2238965 via cif-deposit CGI script. |
2238965.cif 2238965.hkl |
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Users of the data should acknowledge the original authors of the
structural data.