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Information card for entry 2241643
Preview
| Coordinates | 2241643.cif |
|---|---|
| Structure factors | 2241643.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>trans</i>-Diaquabis(nicotinamide-κ<i>N</i>^1^)bis(4-nitrobenzoato-κ<i>O</i>)manganese(II) |
|---|---|
| Formula | C26 H24 Mn N6 O12 |
| Calculated formula | C26 H24 Mn N6 O12 |
| SMILES | C(=O)(c1ccc(cc1)N(=O)=O)O[Mn]([n]1cc(ccc1)C(=O)N)([n]1cc(ccc1)C(=O)N)(OC(=O)c1ccc(cc1)N(=O)=O)([OH2])[OH2] |
| Title of publication | Crystal structure of <i>trans</i>-diaquabis(nicotinamide-κ<i>N</i>^1^)bis(4-nitrobenzoato-κ<i>O</i>)manganese(II) |
| Authors of publication | Aşkın, Gülçin Şefiye; Necefoğlu, Hacali; Tonbul, Ali Murat; Dilek, Nefise; Hökelek, Tuncer |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 5 |
| Pages of publication | 656 - 658 |
| a | 7.6051 ± 0.0003 Å |
| b | 10.0027 ± 0.0004 Å |
| c | 10.2152 ± 0.0004 Å |
| α | 78.067 ± 0.003° |
| β | 88.43 ± 0.004° |
| γ | 71.746 ± 0.003° |
| Cell volume | 721.45 ± 0.05 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0601 |
| Residual factor for significantly intense reflections | 0.0582 |
| Weighted residual factors for significantly intense reflections | 0.1753 |
| Weighted residual factors for all reflections included in the refinement | 0.1775 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.167 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241643.cif 2241643.hkl |
| 181994 | 2016-04-09 | cif/ hkl/ Adding structures of 2241643 via cif-deposit CGI script. |
2241643.cif 2241643.hkl |
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Users of the data should acknowledge the original authors of the
structural data.