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Information card for entry 4505080
Preview
| Coordinates | 4505080.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C66 H50 Mn Mo6 N2 O24 S40 |
|---|---|
| Calculated formula | C66 H50 Mn Mo6 N2 O24 S40 |
| SMILES | C1CSC2=C(S1)SC(=C1SC3=C(S1)SCCS3)S2.O=[Mo]123(O[Mo]45(=O)(O[Mo]67([O]84CC4(C[O]92[Mn]2%10%118[O]8%12CC(C[O]6%11[Mo]6(=O)(O[Mo]%12(=O)(O[Mo]98(O3)(=O)=O)(=O)[O]26C4)(O7)=O)(C[O]15%10)CC)CC)(=O)=O)=O)=O.S1CCSC2=C1SC(=C1SC3=C(S1)SCCS3)S2.C1CSC2=C(S1)SC(S2)=C1SC2=C(SCCS2)S1.CC#N.C1CSC2=C(S1)SC(=C1SC3=C(S1)SCCS3)S2.N#CC.S1CCSC2=C1SC(=C1SC3=C(S1)SCCS3)S2 |
| Title of publication | Bis(ethylenedithio)tetrathiafulvalene Radical Salts with Anderson Type Heteropolymolybdates Containing Tris(alkoxo) Ligands |
| Authors of publication | Liu, Cai-Ming; Huang, Yong-Hong; Zhang, De-Qing; Gao, Song; Jiang, Feng-Chi; Zhang, Jian-Ying; Zhu, Dao-Ben |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2005 |
| Journal volume | 5 |
| Journal issue | 4 |
| Pages of publication | 1531 |
| a | 9.358 ± 0.002 Å |
| b | 12.783 ± 0.003 Å |
| c | 22.492 ± 0.004 Å |
| α | 99.36 ± 0.03° |
| β | 100.82 ± 0.03° |
| γ | 101.07 ± 0.03° |
| Cell volume | 2537.9 ± 1.1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.19 |
| Residual factor for significantly intense reflections | 0.0657 |
| Weighted residual factors for significantly intense reflections | 0.1463 |
| Weighted residual factors for all reflections included in the refinement | 0.1985 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.727 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179585 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/50. |
4505080.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505080.cif |
| 50147 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 4505080 via cif-deposit CGI script. |
4505080.cif |
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Users of the data should acknowledge the original authors of the
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