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Information card for entry 4082066
Preview
| Coordinates | 4082066.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H22 Cl N O5 Se |
|---|---|
| Calculated formula | C23 H22 Cl N O5 Se |
| SMILES | [Se]1[N+]2=C(OCC2(C)C)c2c1cc1ccccc1c2c1cc(cc(c1)C)C.Cl(=O)(=O)(=O)[O-] |
| Title of publication | Synthesis of Selenenium Ions: Isolation of Highly Conjugated, pH-Sensitive 4,4′-Bis(methylimino)-1,1′-binaphthylene-5-diselenenium(II) Triflate |
| Authors of publication | Rakesh, Prakul; Singh, Harkesh B.; Butcher, Ray J. |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 24 |
| Pages of publication | 7275 |
| a | 8.8006 ± 0.0005 Å |
| b | 11.9636 ± 0.0006 Å |
| c | 20.9629 ± 0.0011 Å |
| α | 90° |
| β | 98.752 ± 0.005° |
| γ | 90° |
| Cell volume | 2181.4 ± 0.2 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1131 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for significantly intense reflections | 0.0594 |
| Weighted residual factors for all reflections included in the refinement | 0.0655 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.746 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4082066.cif |
| 178709 | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/20. |
4082066.cif |
| 92150 | 2014-01-12 | cif/ Adding structures of 4082066, 4082067, 4082068, 4082069 via cif-deposit CGI script. |
4082066.cif |
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Users of the data should acknowledge the original authors of the
structural data.