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Information card for entry 4338117
Preview
| Coordinates | 4338117.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H10 N2 Se2 |
|---|---|
| Calculated formula | C12 H10 N2 Se2 |
| SMILES | [Se]1[Se]c2c1c(c(c(c2CC)C#N)C#N)CC |
| Title of publication | 4,5-Dicyano-3,6-diethylbenzo-1,2-diselenete, a Highly Stable 1,2-Diselenete: Its Preparation, Structural Characterization, Calculated Molecular Orbitals, and Complexation with Tetrakis(triphenylphosphine)palladium. |
| Authors of publication | Kimura, Takeshi; Nakahodo, Tsukasa; Fujihara, Hisashi; Suzuki, Eiichi |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 9 |
| Pages of publication | 4411 - 4417 |
| a | 5.205 ± 0.003 Å |
| b | 6.871 ± 0.004 Å |
| c | 8.804 ± 0.005 Å |
| α | 106.19 ± 0.007° |
| β | 91.612 ± 0.006° |
| γ | 103.098 ± 0.005° |
| Cell volume | 293.1 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0296 |
| Residual factor for significantly intense reflections | 0.0291 |
| Weighted residual factors for significantly intense reflections | 0.0726 |
| Weighted residual factors for all reflections included in the refinement | 0.0732 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179484 (current) | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/81. |
4338117.cif |
| 115766 | 2014-06-05 | cif/ Updating files of 4338116, 4338117 Original log message: Adding full bibliography for 4338116--4338117.cif. |
4338117.cif |
| 109419 | 2014-04-12 | cif/ Adding structures of 4338117 via cif-deposit CGI script. |
4338117.cif |
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Users of the data should acknowledge the original authors of the
structural data.