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Information card for entry 1529361
Preview
| Coordinates | 1529361.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H26 Fe2 N16 O16 |
|---|---|
| Calculated formula | C12 H26 Fe2 N16 O16 |
| SMILES | [Fe]123(OC(=O)c4n[nH]c([n]24)N)([OH][Fe]24(OC(=O)c5n[nH]c(N)[n]25)(OC(=O)c2n[nH]c(N)[n]42)[OH]1)OC(=O)c1[n]3c(N)[nH]n1.O.O.O.O.O.O |
| Title of publication | Multidimensional Transition Metal Complexes Based on 3-Amino-1H-1,2,4-triazole-5-carboxylic Acid: From Discrete Mononuclear Complexes to Layered Materials. |
| Authors of publication | Liu, Bing; Fernandes, José A; Tomé, João P C; Paz, Filipe A Almeida; Cunha-Silva, Luís |
| Journal of publication | Molecules (Basel, Switzerland) |
| Year of publication | 2015 |
| Journal volume | 20 |
| Journal issue | 7 |
| Pages of publication | 12341 - 12363 |
| a | 27.111 ± 0.006 Å |
| b | 12.697 ± 0.003 Å |
| c | 7.7352 ± 0.0017 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2662.7 ± 1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 52 |
| Hermann-Mauguin space group symbol | P n n a |
| Hall space group symbol | -P 2a 2bc |
| Residual factor for all reflections | 0.0877 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.0807 |
| Weighted residual factors for all reflections included in the refinement | 0.0925 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1529361.cif |
| 152930 | 2015-08-05 | cif/ Adding structures of 1529361 via cif-deposit CGI script. |
1529361.cif |
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Users of the data should acknowledge the original authors of the
structural data.