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Information card for entry 4321182
Preview
| Coordinates | 4321182.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C11 H17 N4 P S |
|---|---|
| Calculated formula | C11 H17 N4 P S |
| SMILES | S=P(n1nc(cc1C)C)(n1nc(cc1C)C)C |
| Title of publication | Formation of a Tetranuclear Copper (II) Cluster Assembled by Metal-Assisted Hydrolysis and Desulfurization of Bis(3,5-dimethylpyrazolyl)methylphosphine Sulfide, MeP(S)(3,5-Me2Pz)2# |
| Authors of publication | V. Chandrasekhar; S. Kingsley; A. Vij; K. C. Lam; A. L. Rheingold |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2000 |
| Journal volume | 39 |
| Pages of publication | 3238 - 3242 |
| a | 15.2552 ± 0.0001 Å |
| b | 8.7364 ± 0.0002 Å |
| c | 21.449 ± 0.0003 Å |
| α | 90° |
| β | 93.349 ± 0.001° |
| γ | 90° |
| Cell volume | 2853.74 ± 0.08 Å3 |
| Cell temperature | 213 ± 2 K |
| Ambient diffraction temperature | 213 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0442 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.0884 |
| Weighted residual factors for all reflections included in the refinement | 0.0919 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301838 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure. |
4321182.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4321182.cif |
| 179314 | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/11. |
4321182.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4321182.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4321182.cif |
| 18531 | 2011-05-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4321182 via cif-deposit CGI script. |
4321182.cif |
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