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Information card for entry 7005815
Preview
| Coordinates | 7005815.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6.333333 H18.5 I2 N3.166667 P |
|---|---|
| Calculated formula | C6.33333 H18.5 I2 N3.16667 P |
| SMILES | N#CC.CN(C)[P+](I)(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 | 14.0028 ± 0.001 Å |
| b | 14.0028 ± 0.001 Å |
| c | 24.578 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 4173.6 ± 0.5 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 158 |
| Hermann-Mauguin space group symbol | P 3 c 1 |
| Hall space group symbol | P 3 -2"c |
| Residual factor for all reflections | 0.0652 |
| Residual factor for significantly intense reflections | 0.0552 |
| Weighted residual factors for significantly intense reflections | 0.1199 |
| Weighted residual factors for all reflections included in the refinement | 0.128 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.178 |
| 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 |
|---|---|---|---|
| 212870 (current) | 2019-01-06 | cif/7 Fixing some Z values and formulae |
7005815.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. |
7005815.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7005815.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7005815.cif |
| 1186 | 2010-06-03 | Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing. | 7005815.cif |
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Users of the data should acknowledge the original authors of the
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