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Information card for entry 2018946
Preview
| Coordinates | 2018946.cif |
|---|---|
| Structure factors | 2018946.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-(3',5'-Dimethylbiphenyl-2-yl)-1<i>H</i>-imidazole-4,5-dicarbonitrile |
|---|---|
| Formula | C19 H14 N4 |
| Calculated formula | C19 H14 N4 |
| SMILES | n1c([nH]c(c1C#N)C#N)c1c(c2cc(cc(c2)C)C)cccc1 |
| Title of publication | Biphenyl- and phenylnaphthalenyl-substituted 1<i>H</i>-imidazole-4,5-dicarbonitrile catalysts for the coupling reaction of nucleoside methyl phosphonamidites |
| Authors of publication | Bats, Jan W.; Schell, Peter; Engels, Joachim W. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | 529 - 533 |
| a | 9.771 ± 0.002 Å |
| b | 16.807 ± 0.002 Å |
| c | 19.692 ± 0.002 Å |
| α | 90° |
| β | 93.976 ± 0.007° |
| γ | 90° |
| Cell volume | 3226.1 ± 0.8 Å3 |
| Cell temperature | 134 ± 2 K |
| Ambient diffraction temperature | 134 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.1275 |
| Residual factor for significantly intense reflections | 0.0521 |
| Weighted residual factors for significantly intense reflections | 0.0766 |
| Weighted residual factors for all reflections included in the refinement | 0.0929 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.915 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2018946.cif 2018946.hkl |
| 180858 | 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 2/01/89. |
2018946.cif 2018946.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. |
2018946.cif 2018946.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. |
2018946.cif 2018946.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2018946.cif 2018946.hkl |
| 86474 | 2013-07-11 | cif/ Adding structures of 2018946, 2018947, 2018948 via cif-deposit CGI script. |
2018946.cif |
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Users of the data should acknowledge the original authors of the
structural data.