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Information card for entry 4076409
Preview
| Coordinates | 4076409.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C3 H6 As4 I6 |
|---|---|
| Calculated formula | C3 H6 As4 I6 |
| SMILES | I[As](I)C[As](I)C[As](I)C[As](I)I |
| Title of publication | Resolution and Improved Synthesis of (±)-Arsenicin A: A Natural Adamantane-Type Tetraarsenical Possessing Strong Anti-Acute Promelocytic Leukemia Cell Line Activity |
| Authors of publication | Lu, Di; Coote, Michelle L.; Ho, Junming; Kilah, Nathan L.; Lin, Ching-Yeh; Salem, Geoff; Weir, Michelle L.; Willis, Anthony C.; Wild, S. Bruce; Dilda, Pierre J. |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 5 |
| Pages of publication | 1808 |
| a | 9.3774 ± 0.0002 Å |
| b | 19.0852 ± 0.0003 Å |
| c | 10.0191 ± 0.0002 Å |
| α | 90° |
| β | 94.8205 ± 0.0013° |
| γ | 90° |
| Cell volume | 1786.77 ± 0.06 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0376 |
| Residual factor for significantly intense reflections | 0.0318 |
| Weighted residual factors for all reflections | 0.0831 |
| Weighted residual factors for significantly intense reflections | 0.078 |
| Weighted residual factors for all reflections included in the refinement | 0.0831 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9534 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301830 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure. |
4076409.cif |
| 178653 | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/64. |
4076409.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4076409.cif |
| 51949 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4076409 via cif-deposit CGI script. |
4076409.cif |
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Users of the data should acknowledge the original authors of the
structural data.