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Information card for entry 2230255
Preview
| Coordinates | 2230255.cif |
|---|---|
| Structure factors | 2230255.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Aqua{6,6'-dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato- κ^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}(formato-κ<i>O</i>)manganese(III) dihydrate |
|---|---|
| Formula | C19 H25 Mn N2 O9 |
| Calculated formula | C19 H25 Mn N2 O9 |
| SMILES | [Mn]123(Oc4c(OC)cccc4C=[N]2CC[N]3=Cc2cccc(OC)c2O1)(OC=O)[OH2].O.O |
| Title of publication | Aqua{6,6'-dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato-κ^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}(formato-κ<i>O</i>)manganese(III) dihydrate |
| Authors of publication | Lee, See Mun; Lo, Kong Mun; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | m746 |
| a | 11.567 ± 0.0002 Å |
| b | 19.9312 ± 0.0003 Å |
| c | 8.7701 ± 0.0001 Å |
| α | 90° |
| β | 96.859 ± 0.001° |
| γ | 90° |
| Cell volume | 2007.43 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0844 |
| Residual factor for significantly intense reflections | 0.067 |
| Weighted residual factors for significantly intense reflections | 0.1792 |
| Weighted residual factors for all reflections included in the refinement | 0.1917 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.123 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2230255.cif 2230255.hkl |
| 181224 | 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 2/23/02. |
2230255.cif 2230255.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. |
2230255.cif 2230255.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230255.cif 2230255.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2230255.cif 2230255.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230255.cif 2230255.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230255.cif 2230255.hkl |
| 22226 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230255 via cif-deposit CGI script. |
2230255.cif |
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Users of the data should acknowledge the original authors of the
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