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Information card for entry 2019492
Preview
| Coordinates | 2019492.cif |
|---|---|
| Structure factors | 2019492.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,1'-Diethyl-4,4'-bipyridine-1,1'-diium bis(1,1,3,3-tetracyano-2-ethoxypropenide |
|---|---|
| Formula | C32 H28 N10 O2 |
| Calculated formula | C32 H28 N10 O2 |
| SMILES | CC[n+]1ccc(c2cc[n+](cc2)CC)cc1.CCOC(=C(C#N)C#N)[C-](C#N)C#N.CCOC(=C(C#N)C#N)[C-](C#N)C#N |
| Title of publication | 1,1'-Diethyl-4,4'-bipyridine-1,1'-diium bis(1,1,3,3-tetracyano-2-ethoxypropenide): multiple C—H···N hydrogen bonds form a complex sheet structure |
| Authors of publication | Setifi, Zouaoui; Lehchili, Fouzia; Setifi, Fatima; Beghidja, Adel; Ng, Seik Weng; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | 338 - 341 |
| a | 10.6881 ± 0.0007 Å |
| b | 15.2125 ± 0.0008 Å |
| c | 10.2455 ± 0.0006 Å |
| α | 90° |
| β | 110.391 ± 0.007° |
| γ | 90° |
| Cell volume | 1561.46 ± 0.17 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0722 |
| Residual factor for significantly intense reflections | 0.0543 |
| Weighted residual factors for significantly intense reflections | 0.1126 |
| Weighted residual factors for all reflections included in the refinement | 0.1205 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.121 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181864 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/94. |
2019492.cif 2019492.hkl |
| 180862 | 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 2/01/94. |
2019492.cif 2019492.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. |
2019492.cif 2019492.hkl |
| 110642 | 2014-04-19 | cif/ hkl/ Adding structures of 2019492 via cif-deposit CGI script. |
2019492.cif 2019492.hkl |
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Users of the data should acknowledge the original authors of the
structural data.