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Information card for entry 2007023
Preview
| Coordinates | 2007023.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C27 H31 Br2 N O S8 |
|---|---|
| Calculated formula | C27 H31 Br2 N O S8 |
| SMILES | C1(=C(C)SC(S1)=C1SC(=C(C)S1)C)C.C1(SC(=C(C)S1)C)=C1SC(=C(S1)C)C.N#Cc1ccccc1.O.[Br-].[Br-] |
| Title of publication | Tetramethyltetrathiafulvalenium Bromide Benzonitrile Water Solvate |
| Authors of publication | Honda, Kazumasa; Takasaki, Satoshi; Yamada, Jun-ichi; Nakatsuji, Shin-ichi; Anzai, Hiroyuki |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1998 |
| Journal volume | 54 |
| Journal issue | 2 |
| Pages of publication | 261 - 264 |
| a | 23.424 ± 0.004 Å |
| b | 9.689 ± 0.004 Å |
| c | 14.47 ± 0.003 Å |
| α | 90° |
| β | 90.53 ± 0.02° |
| γ | 90° |
| Cell volume | 3283.9 ± 1.6 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 6 |
| Space group number | 12 |
| Hermann-Mauguin space group symbol | C 1 2/m 1 |
| Hall space group symbol | -C 2y |
| Residual factor for all reflections | 0.1619 |
| Residual factor for significantly intense reflections | 0.053 |
| Weighted residual factors for all reflections | 0.0739 |
| Weighted residual factors for significantly intense reflections | 0.0597 |
| Goodness-of-fit parameter for all reflections | 0 |
| Goodness-of-fit parameter for significantly intense reflections | 1.32 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
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