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Information card for entry 3000022
Preview
| Coordinates | 3000022.cif |
|---|---|
| Structure factors | 3000022.hkl |
| Original paper (by DOI) | HTML |
| Formula | C28 H40 Cl2 Cu N16 O12 |
|---|---|
| Calculated formula | C28 H40 Cl2 Cu N16 O12 |
| Title of publication | Triazolopyrimidine Compounds Containing First-Row Transition Metals and their Activity against the Neglected Infectious Chagas Disease and Leishmaniasis |
| Authors of publication | Ana B. Caballero; Antonio Rodríguez Diéguez; Miguel Quirós; Juan M. Salas; Óscar Huertas; Inmaculada Ramírez Macías; Francisco Olmo; Clotilde Marín; Guillermo Chaves-Lemaur; Ramón Gutiérrez Sánchez; Manuel Sánchez-Moreno |
| Journal of publication | European Journal of Medicinal Chemistry |
| Year of publication | 2014 |
| Journal volume | 85 |
| Pages of publication | 526 - 534 |
| a | 8.6399 ± 0.0009 Å |
| b | 11.9756 ± 0.0012 Å |
| c | 19.1916 ± 0.0018 Å |
| α | 90° |
| β | 90.352 ± 0.001° |
| γ | 90° |
| Cell volume | 1985.7 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0773 |
| Residual factor for significantly intense reflections | 0.0514 |
| Weighted residual factors for significantly intense reflections | 0.1257 |
| Weighted residual factors for all reflections included in the refinement | 0.1403 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 250894 (current) | 2020-04-17 | cif/3/00/00/ Changed the '_[local]_cod_data_source_file' and '_[local]_cod_data_source_block' data names to '_cod_data_source_file' and '_cod_data_source_block' in enties 3000018-3000023. |
3000022.cif 3000022.hkl |
| 187234 | 2016-10-10 | cif/ hkl/ Updating files of 3000022 Original log message: Releasing structure 3000022 into public domain as published material. |
3000022.cif 3000022.hkl |
| 176718 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Setting svn:keywords property for entries in range 3. |
3000022.cif |
| 88478 | 2013-09-19 | cif/3/00/00/ Manually adding radiation information to the placeholders of prepublication structures. |
3000022.cif |
| 88475 | 2013-09-19 | cif/3/00/00/ Adding symmetry space group information to the placeholders of prepublication structures. |
3000022.cif |
| 88470 | 2013-09-19 | cif/3/00/00/ Manually creating missing placeholders for prepublication files. |
3000022.cif |
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Users of the data should acknowledge the original authors of the
structural data.