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Information card for entry 1509140
Preview
| Coordinates | 1509140.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H36 Cl2 Cu N12 O8 |
|---|---|
| Calculated formula | C20 H36 Cl2 Cu N12 O8 |
| SMILES | [Cu]12([NH2]CCC[NH2]1)[NH2]CCC[NH2]2.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].n1n2c(cc(nc2nc1)C)C.n1n2c(cc(nc2nc1)C)C |
| Title of publication | New Metal Complexes with 1,2,4-Triazolo[1,5-a]Pyrimidines and the Chelating Ligand 1,3-Propanediamine |
| Authors of publication | Caballero, Ana B.; Rodríquez-Diéguez, Antonio; Quirós, Miguel; Lezama, Luis; Salas, Juan M. |
| Journal of publication | Inorganica Chimica Acta |
| Year of publication | 2011 |
| Journal volume | 378 |
| Pages of publication | 194 - 201 |
| a | 8.0816 ± 0.0005 Å |
| b | 8.2729 ± 0.0005 Å |
| c | 12.4711 ± 0.0008 Å |
| α | 94.457 ± 0.001° |
| β | 99.007 ± 0.001° |
| γ | 111.19 ± 0.001° |
| Cell volume | 759.63 ± 0.08 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.04 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.1154 |
| Weighted residual factors for all reflections included in the refinement | 0.1173 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1509140.cif |
| 176729 | 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 1. |
1509140.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1509140.cif |
| 82096 | 2013-04-22 | cif/ Updating files of 1509140 Original log message: Wrong last page number |
1509140.cif |
| 81904 | 2013-04-19 | cif/ Adding structures of 1509140 via cif-deposit CGI script. |
1509140.cif |
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