Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7008828
Preview
| Coordinates | 7008828.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C36 H30 Br2 N2 P2 Se |
|---|---|
| Calculated formula | C36 H30 Br2 N2 P2 Se |
| SMILES | P(=N[Se](N=P(c1ccccc1)(c1ccccc1)c1ccccc1)(Br)Br)(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | The use of the bromosulfimide Ph2S=NBr as nitrogen source in reactions with selenium-based systems. |
| Authors of publication | Clegg, William; Dale, Sophie H.; Drennan, Dennis; Kelly, Paul F. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2005 |
| Journal issue | 19 |
| Pages of publication | 3140 - 3142 |
| a | 21.66 ± 0.0009 Å |
| b | 8.865 ± 0.0004 Å |
| c | 16.8908 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3243.3 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0498 |
| Residual factor for significantly intense reflections | 0.0326 |
| Weighted residual factors for significantly intense reflections | 0.0578 |
| Weighted residual factors for all reflections included in the refinement | 0.0626 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| 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. |
7008828.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. |
7008828.cif |
| 179792 | 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 7/00/88. |
7008828.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7008828.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7008828.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7008828.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.