Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7005817
Preview
| Coordinates | 7005817.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C7 H18 I N4 P |
|---|---|
| Calculated formula | C7 H18 I N4 P |
| SMILES | CN(C)[P+](C#N)(N(C)C)N(C)C.[I-] |
| Title of publication | Preference for a C3 conformation in tris-dimethylaminophosphonium cations: a comparison of the reactions of (Me2N)3P with I-X (X = Cl, Br, I, CN). |
| Authors of publication | Barnes, Nicholas A.; Godfrey, Stephen M.; Halton, Ruth T. A.; Pritchard, Robin G.; Safi, Zaki; Sheffield, Joanne M. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2007 |
| Journal issue | 30 |
| Pages of publication | 3252 - 3258 |
| a | 23.2367 ± 0.0004 Å |
| b | 8.2259 ± 0.0001 Å |
| c | 13.8563 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2648.53 ± 0.07 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0536 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.0729 |
| Weighted residual factors for all reflections included in the refinement | 0.0802 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| 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 |
|---|---|---|---|
| 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. |
7005817.cif |
| 179762 | 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 7/00/58. |
7005817.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7005817.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7005817.cif |
| 1186 | 2010-06-03 | Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing. | 7005817.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.