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Information card for entry 7001414
Preview
| Coordinates | 7001414.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 11,12-benzo-1,5,9-triselenacyclotridec-11-ene |
|---|---|
| Formula | C14 H20 Se3 |
| Calculated formula | C14 H20 Se3 |
| SMILES | [Se]1Cc2ccccc2C[Se]CCC[Se]CCC1 |
| Title of publication | Selenoether macrocyclic chemistry–syntheses and ligand properties of new small-ring Se3- and Se2N-donor macrocycles |
| Authors of publication | Levason, William; Manning, Joanna M.; Reid, Gillian; Tuggey, Matthew; Webster, Michael |
| Journal of publication | Dalton Transactions |
| Year of publication | 2009 |
| Journal issue | 23 |
| Pages of publication | 4569 - 4577 |
| a | 5.282 ± 0.0015 Å |
| b | 15.978 ± 0.004 Å |
| c | 17.597 ± 0.005 Å |
| α | 90° |
| β | 90.13 ± 0.02° |
| γ | 90° |
| Cell volume | 1485.1 ± 0.7 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0994 |
| Residual factor for significantly intense reflections | 0.06 |
| Weighted residual factors for significantly intense reflections | 0.0993 |
| Weighted residual factors for all reflections included in the refinement | 0.1137 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.189 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301846 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
7001414.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7001414.cif |
| 179712 | 2016-03-25 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/14. |
7001414.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7001414.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7001414.cif |
| 1143 | 2010-05-03 | cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition. |
7001414.cif |
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Users of the data should acknowledge the original authors of the
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