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Information card for entry 7013906
Preview
| Coordinates | 7013906.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Manganese(iii)-di-chloro-2-((bis(pyridin-2- ylmethyl)amino)methyl)-4-nitrophenol |
|---|---|
| Chemical name | Manganese(III)-di-chloro-2-((bis(pyridin-2-ylmethyl)amino)methyl)-4-nitrophenol |
| Formula | C19 H17 Cl2 Mn N4 O3 |
| Calculated formula | C19 H17 Cl2 Mn N4 O3 |
| SMILES | [Mn]123(Cl)(Cl)Oc4c(C[N]1(Cc1[n]2cccc1)Cc1[n]3cccc1)cc(N(=O)=O)cc4 |
| Title of publication | Unique example of flexible phenol coordination in mononuclear manganese compounds. |
| Authors of publication | Reddig, Nicole; Pursche, Daniel; Rompel, Annette |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2004 |
| Journal issue | 9 |
| Pages of publication | 1474 - 1480 |
| a | 20.623 ± 0.004 Å |
| b | 7.902 ± 0.002 Å |
| c | 12.378 ± 0.002 Å |
| α | 90° |
| β | 98.7 ± 0.03° |
| γ | 90° |
| Cell volume | 1993.9 ± 0.7 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0672 |
| Residual factor for significantly intense reflections | 0.0583 |
| Weighted residual factors for significantly intense reflections | 0.1498 |
| Weighted residual factors for all reflections included in the refinement | 0.1546 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179843 (current) | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/39. |
7013906.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" |
7013906.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7013906.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7013906.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7013906.cif |
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