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Information card for entry 1502662
Preview
| Coordinates | 1502662.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H28 N14 Ni O4 |
|---|---|
| Calculated formula | C32 H28 N14 Ni O4 |
| SMILES | [Ni]12(n3nc4c(n3)N(C)C(=O)N(C)C4=O)(n3nc4c(n3)N(C)C(=O)N(C)C4=O)([n]3ccccc3c3cccc[n]13)[n]1ccccc1c1cccc[n]21 |
| 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 | 8.738 ± 0.002 Å |
| b | 12.35 ± 0.003 Å |
| c | 16.754 ± 0.004 Å |
| α | 73.779 ± 0.006° |
| β | 75.733 ± 0.005° |
| γ | 69.31 ± 0.004° |
| Cell volume | 1601.9 ± 0.7 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 | 0.1599 |
| Residual factor for significantly intense reflections | 0.0587 |
| Weighted residual factors for significantly intense reflections | 0.0946 |
| Weighted residual factors for all reflections included in the refinement | 0.1187 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.707 |
| 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. |
1502662.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502662.cif |
| 36615 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502662 via cif-deposit CGI script. |
1502662.cif |
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Users of the data should acknowledge the original authors of the
structural data.