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Information card for entry 4000700
Preview
| Coordinates | 4000700.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C35 H38 N2 O5 P S |
|---|---|
| Calculated formula | C35 H38 N2 O5 P S |
| SMILES | S(=O)(=O)([O-])CCNC(=O)C1=CC([N](=O)C1(C)C)(C)C.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
| 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 | 11.6417 ± 0.0006 Å |
| b | 11.7774 ± 0.0007 Å |
| c | 13.7069 ± 0.0013 Å |
| α | 112.458 ± 0.003° |
| β | 99.9654 ± 0.0009° |
| γ | 99.163 ± 0.001° |
| Cell volume | 1657.3 ± 0.2 Å3 |
| Cell temperature | 295.1 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 significantly intense reflections | 0.0689 |
| Weighted residual factors for all reflections included in the refinement | 0.0567 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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