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Information card for entry 7204194
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| Coordinates | 7204194.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | 2-(N,N-Dimethylamino-phenyl-methylene)propanedinitrile |
|---|---|
| Formula | C12 H11 N3 |
| Calculated formula | C12 H11 N3 |
| SMILES | N#CC(C#N)=C(N(C)C)c1ccccc1 |
| Title of publication | The analogy between CO and C(CN)2. Part 2.1 Structural properties of N,N-dialkylaminobenzamides and the analogously substituted 2-(phenylmethylene)propanedinitriles |
| Authors of publication | Karlsen, Hege; Kolsaker, Per; Rømming, Christian; Uggerud, Einar |
| Journal of publication | Journal of the Chemical Society, Perkin Transactions 2 |
| Year of publication | 2002 |
| Journal issue | 3 |
| Pages of publication | 404 |
| a | 7.1388 ± 0.0005 Å |
| b | 7.9552 ± 0.0005 Å |
| c | 9.4073 ± 0.0006 Å |
| α | 90° |
| β | 96.849 ± 0.003° |
| γ | 90° |
| Cell volume | 530.43 ± 0.06 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0334 |
| Residual factor for significantly intense reflections | 0.0286 |
| Weighted residual factors for significantly intense reflections | 0.0696 |
| Weighted residual factors for all reflections included in the refinement | 0.0724 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7204194.cif |
| 180372 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/41. |
7204194.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7204194.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7204194.cif |
| 11752 | 2011-02-18 | cif/7/ Redepositing RSC CIFs that were formally processed with an old version of cif_fix_values script. |
7204194.cif |
| 3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7204194.cif |
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Users of the data should acknowledge the original authors of the
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