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Information card for entry 8102674
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| Coordinates | 8102674.cif |
|---|---|
| External links | PubChem |
| Chemical name | Acetato[N,N'-bis(3-ethoxysalicylidene)propane-1,3-diiminato]manganese(III) acetonitrile solvate |
|---|---|
| Formula | C25 H30 Mn N3 O6 |
| Calculated formula | C25 H30 Mn N3 O6 |
| SMILES | [Mn]1234(Oc5c(OCC)cccc5C=[N]3CCC[N]4=Cc3cccc(OCC)c3O1)[O]=C(O2)C.N#CC |
| Title of publication | Crystal structure of acetato[N,N'-bis(3-ethoxysalicylidene)propane-1,3-diiminato]manganese(III) — acetonitrile (1:1), Mn(C21H24N2O4)(CH3COO) · CH3CN |
| Authors of publication | Kwang Ha |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2010 |
| Journal volume | 225 |
| Journal issue | 2 |
| Pages of publication | 257 |
| a | 9.8702 ± 0.0006 Å |
| b | 12.055 ± 0.0007 Å |
| c | 22.0827 ± 0.0014 Å |
| α | 90° |
| β | 102.628 ± 0.001° |
| γ | 90° |
| Cell volume | 2564 ± 0.3 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1127 |
| Residual factor for significantly intense reflections | 0.0504 |
| Weighted residual factors for significantly intense reflections | 0.1006 |
| Weighted residual factors for all reflections included in the refinement | 0.1397 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8102674.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102674.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102674.cif |
| 13413 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102674 via cif-deposit CGI script. |
8102674.cif |
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Users of the data should acknowledge the original authors of the
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