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Information card for entry 2237782
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| Coordinates | 2237782.cif |
|---|---|
| Structure factors | 2237782.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3,3'-({4-[(4,5-Dicyano-1<i>H</i>-imidazol-2-yl)diazenyl]phenyl}imino)dipropionic acid |
|---|---|
| Formula | C17 H15 N7 O4 |
| Calculated formula | C17 H15 N7 O4 |
| SMILES | O=C(O)CCN(CCC(=O)O)c1ccc(N=Nc2[nH]c(c(n2)C#N)C#N)cc1 |
| Title of publication | 3,3'-({4-[(4,5-Dicyano-1<i>H</i>-imidazol-2-yl)diazenyl]phenyl}imino)dipropionic acid |
| Authors of publication | Centore, Roberto; Piccialli, Vincenzo; Tuzi, Angela |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | o802 - o803 |
| a | 6.895 ± 0.005 Å |
| b | 10.443 ± 0.003 Å |
| c | 13.373 ± 0.003 Å |
| α | 105.4 ± 0.02° |
| β | 103.96 ± 0.04° |
| γ | 104.84 ± 0.04° |
| Cell volume | 846.5 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.3262 |
| Residual factor for significantly intense reflections | 0.0754 |
| Weighted residual factors for significantly intense reflections | 0.1475 |
| Weighted residual factors for all reflections included in the refinement | 0.2163 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.905 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | Mokα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181299 (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 2/23/77. |
2237782.cif 2237782.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. |
2237782.cif 2237782.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237782.cif 2237782.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237782.cif 2237782.hkl |
| 86446 | 2013-07-11 | cif/ Adding structures of 2237782 via cif-deposit CGI script. |
2237782.cif |
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Users of the data should acknowledge the original authors of the
structural data.