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Information card for entry 2018809
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| Coordinates | 2018809.cif |
|---|---|
| Structure factors | 2018809.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Methyl-<i>N</i>-[2-nitro-4-(trifluoromethyl)phenyl]-1<i>H</i>-pyrazole- 3-amine |
|---|---|
| Formula | C11 H9 F3 N4 O2 |
| Calculated formula | C11 H9 F3 N4 O2 |
| SMILES | [nH]1nc(cc1C)Nc1c(cc(cc1)C(F)(F)F)N(=O)=O |
| Title of publication | 5-Methyl-<i>N</i>-[2-nitro-4-(trifluoromethyl)phenyl]-1<i>H</i>-pyrazole-3-amine: a chain of hydrogen-bonded <i>R</i>~2~^2^(6) and <i>R</i>~2~^2^(16) rings |
| Authors of publication | Portilla, Jaime; Ontiveros, Ina; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | 172 - 174 |
| a | 4.957 ± 0.002 Å |
| b | 8.737 ± 0.003 Å |
| c | 13.562 ± 0.005 Å |
| α | 93.22 ± 0.03° |
| β | 97.02 ± 0.03° |
| γ | 91.05 ± 0.03° |
| Cell volume | 581.8 ± 0.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0618 |
| Residual factor for significantly intense reflections | 0.0459 |
| Weighted residual factors for significantly intense reflections | 0.1133 |
| Weighted residual factors for all reflections included in the refinement | 0.1246 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180857 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/88. |
2018809.cif 2018809.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018809.cif 2018809.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2018809.cif 2018809.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2018809.cif 2018809.hkl |
| 75458 | 2013-03-09 | cif/ Adding structures of 2018809 via cif-deposit CGI script. |
2018809.cif |
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Users of the data should acknowledge the original authors of the
structural data.