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Information card for entry 2239987
Preview
| Coordinates | 2239987.cif |
|---|---|
| Structure factors | 2239987.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(1,3-bis{[(1<i>H</i>-pyrrol-2-yl)methylidene]amino-κ<i>N</i>}propan-2-olato-κ<i>O</i>)manganese(III) nitrate methanol monosolvate |
|---|---|
| Formula | C27 H34 Mn N9 O6 |
| Calculated formula | C27 H34 Mn N9 O6 |
| SMILES | [Mn]12[N](=Cc3[nH]ccc3)CC(O2)C[N]1=Cc1[nH]ccc1.[Mn]12[N](=Cc3[nH]ccc3)CC(O2)C[N]1=Cc1[nH]ccc1.N(=O)(=O)[O-].CO |
| Title of publication | Crystal structure of bis(1,3-bis{[(1<i>H</i>-pyrrol-2-yl)methylidene]amino-κ<i>N</i>}propan-2-olato-κ<i>O</i>)manganese(III) nitrate methanol monosolvate |
| Authors of publication | Ahn, Seoung Hyun; Shin, Jong Won; Moon, Dohyun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 10 |
| Pages of publication | 210 - 212 |
| a | 10.516 ± 0.002 Å |
| b | 10.887 ± 0.002 Å |
| c | 14.981 ± 0.003 Å |
| α | 76.05 ± 0.03° |
| β | 82.51 ± 0.03° |
| γ | 61.22 ± 0.03° |
| Cell volume | 1458.7 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.1072 |
| Residual factor for significantly intense reflections | 0.0684 |
| Weighted residual factors for significantly intense reflections | 0.1992 |
| Weighted residual factors for all reflections included in the refinement | 0.223 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.62998 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181899 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/99. |
2239987.cif 2239987.hkl |
| 181318 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/99. |
2239987.cif 2239987.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239987.cif 2239987.hkl |
| 123949 | 2014-09-18 | cif/ hkl/ Adding structures of 2239987 via cif-deposit CGI script. |
2239987.cif 2239987.hkl |
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Users of the data should acknowledge the original authors of the
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