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Information card for entry 7050806
Preview
| Coordinates | 7050806.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H24 N O6 P |
|---|---|
| Calculated formula | C17 H24 N O6 P |
| SMILES | [P](=O)([O-])(O)[C@H](CC(=O)O)c1ccccc1.[P](=O)([O-])(O)[C@@H](CC(=O)O)c1ccccc1.O.O.[NH3+][C@H](C)c1ccccc1.[NH3+][C@H](C)c1ccccc1 |
| Title of publication | Synthetic and structural chemistry of enantiomerically pure 1-phenyl-2-carboxyethylphosphonic acid and its derivativesElectronic supplementary information (ESI) available: Tables S1‒6. See http://www.rsc.org/suppdata/nj/b1/b111244a/ |
| Authors of publication | Gardner, Stuart; Motevalli, Majid; Shastri, Kirtida; Sullivan, Alice C.; Wyatt, Peter B. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2002 |
| Journal volume | 26 |
| Journal issue | 4 |
| Pages of publication | 433 |
| a | 7.3857 ± 0.0002 Å |
| b | 25.4539 ± 0.001 Å |
| c | 9.5109 ± 0.0004 Å |
| α | 90° |
| β | 93.872 ± 0.003° |
| γ | 90° |
| Cell volume | 1783.92 ± 0.11 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1234 |
| Residual factor for significantly intense reflections | 0.0587 |
| Weighted residual factors for significantly intense reflections | 0.0966 |
| Weighted residual factors for all reflections included in the refinement | 0.1166 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.974 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213973 (current) | 2019-03-05 | cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries. |
7050806.cif |
| 180062 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/08. |
7050806.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7050806.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7050806.cif |
| 3898 | 2010-12-09 | cif/ Adding the files from the 2004-2000-RSC/ processing directory identified for redeposition. Last page numbers were restored manually from the command line. |
7050806.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
7050806.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
7050806.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
7050806.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
7050806.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
7050806.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
7050806.cif |
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Users of the data should acknowledge the original authors of the
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