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Information card for entry 7204196
Preview
| Coordinates | 7204196.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2-(phenylpyrrolidin-1-yl-methylene)propanedinitrile |
|---|---|
| Formula | C14 H13 N3 |
| Calculated formula | C14 H13 N3 |
| 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 | 8.458 ± 0.0007 Å |
| b | 14.1989 ± 0.0012 Å |
| c | 10.5332 ± 0.0009 Å |
| α | 90° |
| β | 109.561 ± 0.004° |
| γ | 90° |
| Cell volume | 1191.97 ± 0.18 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0729 |
| Residual factor for significantly intense reflections | 0.054 |
| Weighted residual factors for significantly intense reflections | 0.147 |
| Weighted residual factors for all reflections included in the refinement | 0.166 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180372 (current) | 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. |
7204196.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7204196.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7204196.cif |
| 11752 | 2011-02-18 | cif/7/ Redepositing RSC CIFs that were formally processed with an old version of cif_fix_values script. |
7204196.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/. |
7204196.cif |
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