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Information card for entry 4001529
Preview
| Coordinates | 4001529.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C60 H78 P6 S32 W6 |
|---|---|
| Calculated formula | C60 H78 P6 S32 W6 |
| SMILES | CC[P]([W]1234567[S]8[W]9%10%11%12%136([S]2[W]26%14%1549([S]3[W]349%1652([S]1[W]1278%103([W]%12%159([S]%116)([S]%144)([S]%161)([S]%132)[P](C1=CSC(=C2SC=CS2)S1)(CC)CC)[P](C1=CSC(=C2SC=CS2)S1)(CC)CC)[P](C1=CSC(=C2SC=CS2)S1)(CC)CC)[P](C1=CSC(=C2SC=CS2)S1)(CC)CC)[P](C1=CSC(=C2SC=CS2)S1)(CC)CC)(C1=CSC(=C2SC=CS2)S1)CC |
| Title of publication | W6S8Inorganic Clusters with Organic TTF Derivative Ligands: in Pursuit of Multidimensional Conductive Networks |
| Authors of publication | Yuan, Min; Ülgüt, Burak; McGuire, Michael; Takada, Kazutake; DiSalvo, Francis J.; Lee, Stephen; Abruña, Héctor |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2006 |
| Journal volume | 18 |
| Journal issue | 18 |
| Pages of publication | 4296 |
| a | 12.415 ± 0.011 Å |
| b | 12.62 ± 0.02 Å |
| c | 14.55 ± 0.01 Å |
| α | 86.51° |
| β | 84.536 ± 0.015° |
| γ | 87.16° |
| Cell volume | 2263 ± 4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0482 |
| Residual factor for significantly intense reflections | 0.0481 |
| Weighted residual factors for significantly intense reflections | 0.135 |
| Weighted residual factors for all reflections included in the refinement | 0.1352 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.916 Å |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301811 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
4001529.cif |
| 178377 | 2016-03-21 | cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00. |
4001529.cif |
| 170537 | 2015-11-25 | cif/4 Fixing Z and Z' values and formulae |
4001529.cif |
| 120073 | 2014-07-11 | Adding DOIs to range 4/00 structures. | 4001529.cif |
| 47598 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4001529 via cif-deposit CGI script. |
4001529.cif |
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Users of the data should acknowledge the original authors of the
structural data.