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Information card for entry 4121584
Preview
| Coordinates | 4121584.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (12,13,14,15-tetrahydro-6,9:18,21-diepimino[1,6]diazacycloctadecino[12,13-b]- quinoxalinato]gold(III) hexafluorophosphate(V) mono(acetonitrile) solvate |
|---|---|
| Formula | C24 H21 Au F6 N7 P |
| Calculated formula | C24 H21 Au F6 N7 P |
| SMILES | [Au]123n4c5ccc4C=[N]1CCCC[N]2=Cc1n3c(cc1)c1nc2ccccc2nc51.[P](F)(F)(F)(F)(F)[F-].N#CC |
| Title of publication | Gold(III) Macrocycles: Nucleotide-Specific Unconventional Catalytic Inhibitors of Human Topoisomerase I. |
| Authors of publication | Akerman, Kate J.; Fagenson, Alexander M.; Cyril, Vidusha; Taylor, Michael; Muller, Mark T.; Akerman, Matthew P.; Munro, Orde Q. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 15 |
| Pages of publication | 5670 |
| a | 43.9022 ± 0.0011 Å |
| b | 6.7597 ± 0.0002 Å |
| c | 48.8964 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 14510.8 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.068 |
| Residual factor for significantly intense reflections | 0.052 |
| Weighted residual factors for significantly intense reflections | 0.1067 |
| Weighted residual factors for all reflections included in the refinement | 0.1131 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4121584.cif |
| 179017 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/15. |
4121584.cif |
| 110330 | 2014-04-18 | cif/ Updating files of 4121582, 4121583, 4121584 Original log message: Adding full bibliography for 4121582--4121584.cif. |
4121584.cif |
| 108876 | 2014-04-03 | cif/ Adding structures of 4121582, 4121583, 4121584 via cif-deposit CGI script. |
4121584.cif |
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