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Information card for entry 2233778
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| Coordinates | 2233778.cif |
|---|---|
| Structure factors | 2233778.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-2,3-Bis[(<i>E</i>)-benzylideneamino]but-2-enedinitrile |
|---|---|
| Formula | C18 H12 N4 |
| Calculated formula | C18 H12 N4 |
| SMILES | N#CC(=C(C#N)\N=C\c1ccccc1)/N=C/c1ccccc1 |
| Title of publication | (<i>E</i>)-2,3-Bis[(<i>E</i>)-benzylideneamino]but-2-enedinitrile |
| Authors of publication | Akerman, Matthew P.; Maher, Sarah J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o688 |
| a | 6.389 ± 0.004 Å |
| b | 7.608 ± 0.005 Å |
| c | 8.311 ± 0.005 Å |
| α | 103.96 ± 0.05° |
| β | 91.67 ± 0.05° |
| γ | 102.97 ± 0.05° |
| Cell volume | 380.6 ± 0.4 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0663 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for significantly intense reflections | 0.11 |
| Weighted residual factors for all reflections included in the refinement | 0.1166 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.894 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181259 (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 2/23/37. |
2233778.cif 2233778.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. |
2233778.cif 2233778.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233778.cif 2233778.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. | 2233778.cif 2233778.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233778.cif 2233778.hkl |
| 51027 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233778 via cif-deposit CGI script. |
2233778.cif |
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Users of the data should acknowledge the original authors of the
structural data.