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Information card for entry 4000701
Preview
| Coordinates | 4000701.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H34 N2 O5 S17 |
|---|---|
| Calculated formula | C31 H34 N2 O5 S17 |
| SMILES | C1CSC2=C(S1)SC(=C1SC3=C(S1)SCCS3)S2.C1CSC2=C(S1)SC(=C1SC3=C(S1)SCCS3)S2.O=C(C1=CC([N](C1(C)C)=O)(C)C)NCCS(=O)(=O)[O-] |
| Title of publication | A Purely Organic Paramagnetic Metal, κ-β′′-(BEDT-TTF)2(PO-CONHC2H4SO3), Where PO = 2,2,5,5-Tetramethyl-3-pyrrolin-1-oxyl Free Radical† |
| Authors of publication | Akutsu, Hiroki; Yamashita, Shinji; Yamada, Jun-ichi; Nakatsuji, Shin’ichi; Hosokoshi, Yuko; Turner, Scott S. |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2011 |
| Journal volume | 23 |
| Journal issue | 3 |
| Pages of publication | 762 |
| a | 8.711 ± 0.002 Å |
| b | 11.8136 ± 0.0004 Å |
| c | 40.528 ± 0.007 Å |
| α | 89.448 ± 0.002° |
| β | 87.3821 ± 0.0012° |
| γ | 83.2487 ± 0.0009° |
| Cell volume | 4137.4 ± 1.2 Å3 |
| Cell temperature | 293.1 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 significantly intense reflections | 0.0944 |
| Weighted residual factors for all reflections included in the refinement | 0.075 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1514 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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