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Information card for entry 1502661
Preview
| Coordinates | 1502661.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C48 H50 N16 Ni O11 |
|---|---|
| Calculated formula | C48 H42 N16 Ni O11 |
| SMILES | [Ni]123([n]4c5c(ccc4)ccc4ccc[n]1c54)([n]1c4c(ccc1)ccc1ccc[n]2c41)[n]1c2c(ccc1)ccc1ccc[n]3c21.n1nnc2n(C)c(=O)n(C)c([O-])c12.n1nnc2n(C)c(=O)n(C)c([O-])c12.O.O.O.O.O.O.O |
| Title of publication | In vitro and in vivo trypanocidal evaluation of nickel complexes with an azapurine derivative against Trypanosoma cruzi. |
| Authors of publication | Maldonado, Carmen R.; Marín, Clotilde; Olmo, Francisco; Huertas, Oscar; Quirós, Miguel; Sánchez-Moreno, Manuel; Rosales, María J; Salas, Juan M. |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2010 |
| Journal volume | 53 |
| Journal issue | 19 |
| Pages of publication | 6964 - 6972 |
| a | 13.8735 ± 0.0016 Å |
| b | 14.2569 ± 0.0016 Å |
| c | 15.0005 ± 0.0017 Å |
| α | 106.463 ± 0.002° |
| β | 99.654 ± 0.002° |
| γ | 113.031 ± 0.002° |
| Cell volume | 2484.7 ± 0.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0594 |
| Residual factor for significantly intense reflections | 0.0497 |
| Weighted residual factors for significantly intense reflections | 0.1467 |
| Weighted residual factors for all reflections included in the refinement | 0.1529 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.962 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1502661.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502661.cif |
| 36614 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502661 via cif-deposit CGI script. |
1502661.cif |
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Users of the data should acknowledge the original authors of the
structural data.