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Information card for entry 7009832
Preview
| Coordinates | 7009832.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H37 N4 Na |
|---|---|
| Calculated formula | C24 H36 N4 Na |
| SMILES | C(c1ccccc1)(C)=N(=C(c1ccccc1)C)[Na]12[N](CC[N]1(C)C)(C)CC[N]2(C)C |
| Title of publication | Amido→azaallyl transformation in sodium amide complexes of (S )-α-(methylbenzyl)benzylamine |
| Authors of publication | Andrews, Philip C.; Duggan, Peter J.; Fallon, Gary D.; McCarthy, Tom D.; Peatt, Anna C. |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 2000 |
| Journal issue | 15 |
| Pages of publication | 2505 |
| a | 10.7674 ± 0.0004 Å |
| b | 15.6032 ± 0.0003 Å |
| c | 14.1064 ± 0.0004 Å |
| α | 90° |
| β | 94.866 ± 0.001° |
| γ | 90° |
| Cell volume | 2361.42 ± 0.12 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1691 |
| Residual factor for significantly intense reflections | 0.061 |
| Weighted residual factors for all reflections | 0.0503 |
| Weighted residual factors for all reflections included in the refinement | 0.0432 |
| Goodness-of-fit parameter for all reflections | 2.177 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.824 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7009832.cif |
| 129439 | 2015-01-07 | cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ | codid2file \ | xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'|\\?|none)/_exptl_crystal_density_method ./i" |
7009832.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7009832.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7009832.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7009832.cif |
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Users of the data should acknowledge the original authors of the
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