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Information card for entry 2019149
Preview
| Coordinates | 2019149.cif |
|---|---|
| Structure factors | 2019149.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-3-<i>tert</i>-Butyl-4-(4-chlorobenzyl)-<i>N</i>-(4-chlorobenzylidene)-1-phenyl-1<i>H</i>-pyrazol-5-amine |
|---|---|
| Formula | C27 H25 Cl2 N3 |
| Calculated formula | C27 H25 Cl2 N3 |
| SMILES | Clc1ccc(cc1)/C=N/c1n(nc(c1Cc1ccc(cc1)Cl)C(C)(C)C)c1ccccc1 |
| Title of publication | (<i>E</i>)-3-<i>tert</i>-Butyl-4-(4-chlorobenzyl)-<i>N</i>-(4-chlorobenzylidene)-1-phenyl-1<i>H</i>-pyrazol-5-amine: sheets built from π-stacked hydrogen-bonded dimers |
| Authors of publication | Quiroga, Jairo; Pantoja, Dayana; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | 1039 - 1042 |
| a | 8.882 ± 0.0005 Å |
| b | 10.1168 ± 0.0017 Å |
| c | 14.279 ± 0.003 Å |
| α | 69.627 ± 0.013° |
| β | 72.298 ± 0.01° |
| γ | 84.381 ± 0.011° |
| Cell volume | 1145.8 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.1252 |
| Residual factor for significantly intense reflections | 0.0592 |
| Weighted residual factors for significantly intense reflections | 0.1363 |
| Weighted residual factors for all reflections included in the refinement | 0.1747 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180860 (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 2/01/91. |
2019149.cif 2019149.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. |
2019149.cif 2019149.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2019149.cif 2019149.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2019149.cif 2019149.hkl |
| 88735 | 2013-10-02 | cif/ Adding structures of 2019149 via cif-deposit CGI script. |
2019149.cif |
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Users of the data should acknowledge the original authors of the
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