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Information card for entry 7001413
Preview
| Coordinates | 7001413.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 3,12-diselena-18-aza-tricyclo[12.3.1.0^5,10^]octadeca- 1(17),5,7,9,14(18),15-hexaene |
|---|---|
| Formula | C15 H15 N Se2 |
| Calculated formula | C15 H15 N Se2 |
| SMILES | [Se]1Cc2ccccc2C[Se]Cc2nc(ccc2)C1 |
| 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 | 8.368 ± 0.002 Å |
| b | 8.925 ± 0.002 Å |
| c | 9.562 ± 0.003 Å |
| α | 100.295 ± 0.015° |
| β | 90.724 ± 0.01° |
| γ | 105.652 ± 0.01° |
| Cell volume | 675.2 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0775 |
| Residual factor for significantly intense reflections | 0.0562 |
| Weighted residual factors for significantly intense reflections | 0.1513 |
| Weighted residual factors for all reflections included in the refinement | 0.1627 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.112 |
| 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. |
7001413.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. |
7001413.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. |
7001413.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7001413.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7001413.cif |
| 1143 | 2010-05-03 | cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition. |
7001413.cif |
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