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Information card for entry 7002876
Preview
| Coordinates | 7002876.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H50 Cd2 N24 O18 |
|---|---|
| Calculated formula | C32 H50 Cd2 N24 O18 |
| SMILES | [Cd]1(n2nnc3c2C(=O)N(C)C(=O)N3C)([n]2c3[n](ccc2)[Cd](n2nnc4N(C)C(=O)N(C)C(=O)c24)([n]2c3[n]1ccc2)(n1nc2C(=O)N(C(=O)N(C)c2n1)C)([OH2])[OH2])(n1nc2c(n1)N(C)C(=O)N(C)C2=O)([OH2])[OH2].O.O.O.O.O.O |
| Title of publication | Versatile binding behaviour of 4,6-dimethyl-1,2,3-triazolo[4,5-d]-pyrimidin-5,7-dionato in the presence of bipyrimidine. Supramolecular H-bond architectures |
| Authors of publication | Maldonado, Carmen R.; Quirós, Miguel; Salas, Juan M.; Rodríguez-Diéguez, Antonio |
| Journal of publication | Dalton Transactions |
| Year of publication | 2009 |
| Journal issue | 46 |
| Pages of publication | 10311 - 10317 |
| a | 10.5968 ± 0.0005 Å |
| b | 10.7757 ± 0.0005 Å |
| c | 11.7018 ± 0.0006 Å |
| α | 90.286 ± 0.001° |
| β | 105.216 ± 0.001° |
| γ | 114.417 ± 0.001° |
| Cell volume | 1164.21 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.035 |
| Residual factor for significantly intense reflections | 0.0331 |
| Weighted residual factors for significantly intense reflections | 0.077 |
| Weighted residual factors for all reflections included in the refinement | 0.0783 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179732 (current) | 2016-03-25 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/28. |
7002876.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7002876.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7002876.cif |
| 1143 | 2010-05-03 | cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition. |
7002876.cif |
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