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Information card for entry 2238550
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| Coordinates | 2238550.cif |
|---|---|
| Structure factors | 2238550.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(3-Cyano-4-methyl-5,5-diphenyl-5<i>H</i>-furan-2-ylidene)malononitrile |
|---|---|
| Formula | C21 H13 N3 O |
| Calculated formula | C21 H13 N3 O |
| SMILES | N#CC(=C1OC(C(=C1C#N)C)(c1ccccc1)c1ccccc1)C#N |
| Title of publication | 2-(3-Cyano-4-methyl-5,5-diphenyl-5<i>H</i>-furan-2-ylidene)malononitrile |
| Authors of publication | Bhuiyan, M. Delower H.; Gainsford, Graeme J.; Kay, Andrew; Anderson, Jack |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | o1365 - o1366 |
| a | 9.2308 ± 0.0003 Å |
| b | 12.5991 ± 0.0004 Å |
| c | 14.3043 ± 0.0004 Å |
| α | 89.954 ± 0.002° |
| β | 89.052 ± 0.002° |
| γ | 79.233 ± 0.002° |
| Cell volume | 1634.07 ± 0.09 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0679 |
| Residual factor for significantly intense reflections | 0.0454 |
| Weighted residual factors for significantly intense reflections | 0.1073 |
| Weighted residual factors for all reflections included in the refinement | 0.1189 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181307 (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 2/23/85. |
2238550.cif 2238550.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. |
2238550.cif 2238550.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238550.cif 2238550.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238550.cif 2238550.hkl |
| 88690 | 2013-10-02 | cif/ Adding structures of 2238550 via cif-deposit CGI script. |
2238550.cif |
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Users of the data should acknowledge the original authors of the
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