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Information card for entry 4123581
Preview
| Coordinates | 4123581.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1-aza-4,7-diazonia-9-phosphatricyclo[5.3.2.1^4,9^]tridecane dichloride |
|---|---|
| Formula | C9 H20 Cl2 N3 P |
| Calculated formula | C9 H20 Cl2 N3 P |
| SMILES | P12C[NH+]3CCN(CC[NH+](CC3)C2)C1.[Cl-].[Cl-] |
| Title of publication | Water-Soluble Phosphine Capable of Dissolving Elemental Gold: The Missing Link between 1,3,5-Triaza-7-phosphaadamantane (PTA) and Verkade's Ephemeral Ligand. |
| Authors of publication | Britvin, Sergey N.; Lotnyk, Andriy |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 16 |
| Pages of publication | 5526 - 5535 |
| a | 6.7179 ± 0.0003 Å |
| b | 13.0596 ± 0.0005 Å |
| c | 14.888 ± 0.0007 Å |
| α | 90° |
| β | 93.141 ± 0.004° |
| γ | 90° |
| Cell volume | 1304.21 ± 0.1 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 5 |
| 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 | 0.0358 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for significantly intense reflections | 0.0957 |
| Weighted residual factors for all reflections included in the refinement | 0.0959 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| 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. |
4123581.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4123581.cif |
| 138212 | 2015-06-05 | cif/ Updating files of 4123579, 4123580, 4123581, 4123582, 4123583, 4123584, 4123585, 4123586 Original log message: Adding full bibliography for 4123579--4123586.cif. |
4123581.cif |
| 136281 | 2015-05-13 | cif/ Adding structures of 4123581 via cif-deposit CGI script. |
4123581.cif |
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Users of the data should acknowledge the original authors of the
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