Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7007669
Preview
| Coordinates | 7007669.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C27 H26 I P Se |
|---|---|
| Calculated formula | C27 H26 I P Se |
| SMILES | [I-].[P+]([Se]c1ccccc1)(c1cccc(c1)C)(c1cc(ccc1)C)c1cccc(c1)C |
| Title of publication | The reaction of tertiary phosphines with (Ph2Se2I2)2‒the influence of steric and electronic effects. |
| Authors of publication | Barnes, Nicholas A.; Godfrey, Stephen M.; Halton, Ruth T. A.; Mushtaq, Imrana; Pritchard, Robin G. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2006 |
| Journal issue | 40 |
| Pages of publication | 4795 - 4804 |
| a | 9.523 ± 0.002 Å |
| b | 11.1159 ± 0.001 Å |
| c | 13.429 ± 0.002 Å |
| α | 96.78 ± 0.02° |
| β | 103.11 ± 0.02° |
| γ | 112.67 ± 0.02° |
| Cell volume | 1243.7 ± 0.4 Å3 |
| Cell temperature | 203 ± 2 K |
| Ambient diffraction temperature | 203 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0462 |
| Residual factor for significantly intense reflections | 0.031 |
| Weighted residual factors for significantly intense reflections | 0.0664 |
| Weighted residual factors for all reflections included in the refinement | 0.0721 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 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. |
7007669.cif |
| 179780 | 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 7/00/76. |
7007669.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7007669.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7007669.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7007669.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.