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Information card for entry 2019603
Preview
| Coordinates | 2019603.cif |
|---|---|
| Structure factors | 2019603.hkl |
| Original IUCr paper | HTML |
| Chemical name | [2,5-Bis(2,2'-bipyridyl-6-yl)-3,4-diazahexa-2,4-diene]dichloridomanganese(II) |
|---|---|
| Formula | C24 H20 Cl2 Mn N6 |
| Calculated formula | C24 H20 Cl2 Mn N6 |
| SMILES | [Mn]12(Cl)(Cl)[n]3c(cccc3)c3[n]1c(ccc3)C(=[N]2/N=C(/c1nc(c2ncccc2)ccc1)C)C |
| Title of publication | [2,5-Bis(2,2'-bipyridyl-6-yl)-3,4-diazahexa-2,4-diene]dichloridomanganese(II): from a mononuclear compound to a three-dimensional supramolecular framework through C—H···Cl hydrogen bonds and π‒π stacking interactions |
| Authors of publication | Lu, Zhengliang; Zhao, Yuanchao; Chen, Baolian; Huang, Ximing; Fan, Chunhua |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 7 |
| Pages of publication | 718 - 721 |
| a | 8.5761 ± 0.0005 Å |
| b | 8.9118 ± 0.0006 Å |
| c | 16.4088 ± 0.0009 Å |
| α | 96.192 ± 0.005° |
| β | 91.571 ± 0.005° |
| γ | 112.971 ± 0.006° |
| Cell volume | 1144.6 ± 0.13 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0532 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.0852 |
| Weighted residual factors for all reflections included in the refinement | 0.0942 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181866 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/96. |
2019603.cif 2019603.hkl |
| 180864 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/96. |
2019603.cif 2019603.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019603.cif 2019603.hkl |
| 118095 | 2014-06-26 | cif/ hkl/ Adding structures of 2019603 via cif-deposit CGI script. |
2019603.cif 2019603.hkl |
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Users of the data should acknowledge the original authors of the
structural data.