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Information card for entry 4001532
Preview
| Coordinates | 4001532.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C124 H66 O10 P6 S56 W6 |
|---|---|
| Calculated formula | C124 H66 O10 P6 S56 W6 |
| SMILES | C1(=CSC(=C2SC=CS2)S1)[P](C1=CSC(S1)=C1SC=CS1)([W]1234567[S]8[W]9%10%11%12%132([P](C2=CSC(=C%14SC=CS%14)S2)(C2=CSC(=C%14SC=CS%14)S2)CC)[S]1[W]12%14%157%13([S]9[W]79%13%16%11%14([P](C%11=CSC(=C%14SC=CS%14)S%11)(C%11=CSC(S%11)=C%11SC=CS%11)CC)[S]1[W]1%115%15%13([P](C5=CSC(=C%13SC=CS%13)S5)(C5=CSC(=C%13SC=CS%13)S5)CC)([S]32)[S]9[W]68%12%16%11([P](C2=CSC(S2)=C2SC=CS2)(C2=CSC(=C3SC=CS3)S2)CC)([S]%107)[S]41)[P](C1=CSC(S1)=C1SC=CS1)(C1=CSC(=C2SC=CS2)S1)CC)CC.C1COCC1.C1CCOC1.C1CCOC1.O1CCCC1.O1CCCC1.C1CCOC1.C1CCOC1.C1CCOC1.O1CCCC1.O1CCCC1 |
| 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 | 16.8243 ± 0.0013 Å |
| b | 17.4251 ± 0.0013 Å |
| c | 18.9027 ± 0.0014 Å |
| α | 106.185 ± 0.002° |
| β | 101.5 ± 0.002° |
| γ | 112.613 ± 0.002° |
| Cell volume | 4609.8 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1585 |
| Residual factor for significantly intense reflections | 0.0777 |
| Weighted residual factors for significantly intense reflections | 0.1922 |
| Weighted residual factors for all reflections included in the refinement | 0.2399 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178377 (current) | 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. |
4001532.cif |
| 120073 | 2014-07-11 | Adding DOIs to range 4/00 structures. | 4001532.cif |
| 47601 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4001532 via cif-deposit CGI script. |
4001532.cif |
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Users of the data should acknowledge the original authors of the
structural data.