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Information card for entry 7016830
Preview
| Coordinates | 7016830.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H16 O4 Se |
|---|---|
| Calculated formula | C18 H16 O4 Se |
| SMILES | [Se]12(OC(=O)c3cc(cc(c23)C(=O)O1)C(C)(C)C)c1ccccc1 |
| Title of publication | Synthesis and structural characterization of pincer type bicyclic diacyloxy- and diazaselenuranes. |
| Authors of publication | Selvakumar, K.; Singh, Harkesh B.; Goel, Nidhi; Singh, Udai P.; Butcher, Ray J. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2011 |
| Journal volume | 40 |
| Journal issue | 38 |
| Pages of publication | 9858 - 9867 |
| a | 8.101 ± 0.0007 Å |
| b | 10.8845 ± 0.0009 Å |
| c | 17.6635 ± 0.0015 Å |
| α | 90° |
| β | 94.607 ± 0.004° |
| γ | 90° |
| Cell volume | 1552.5 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0614 |
| Residual factor for significantly intense reflections | 0.0357 |
| Weighted residual factors for significantly intense reflections | 0.0875 |
| Weighted residual factors for all reflections included in the refinement | 0.0973 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301847 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure. |
7016830.cif |
| 179872 | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/68. |
7016830.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7016830.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7016830.cif |
| 28088 | 2011-10-13 | ../uploads/cif-deposit/cod/cif Adding structures of 7016830, 7016831, 7016832, 7016833 via cif-deposit CGI script. |
7016830.cif |
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Users of the data should acknowledge the original authors of the
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