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Information card for entry 8101808
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| Coordinates | 8101808.cif |
|---|
| Common name | disodium sym-diethyl etidronate dihydrate |
|---|---|
| Chemical name | disodium [1-(ethoxy-hydroxy-phosphoryl)-1-hydroxy-ethyl]-phosphonic acid diethyl ester dihydrate |
| Formula | C6 H18 Na2 O9 P2 |
| Calculated formula | C6 H18 Na2 O9 P2 |
| SMILES | P(=O)([O-])(OCC)C(P(=O)([O-])OCC)(O)C.[Na+].[Na+].O.O |
| Title of publication | Crystal structure of diaquadisodium [1-(ethoxy-hydroxyphosphoryl)-1-hydroxy- ethyl]phosphonic acid diethyl ester, Na~2~(H~2~O)~2~[(C~2~H~5~OPO~2~) ~2~C(CH~3~)OH], a pro-drug derivative for etidronate |
| Authors of publication | Monteil, M.; Barbey, C.; Neuman, A.; Prangé, T.; Lecouvey, M. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2005 |
| Journal volume | 220 |
| Journal issue | 3 |
| Pages of publication | 411 - 412 |
| a | 13.273 ± 0.011 Å |
| b | 6.226 ± 0.002 Å |
| c | 17.835 ± 0.013 Å |
| α | 90° |
| β | 102.24 ± 0.12° |
| γ | 90° |
| Cell volume | 1440.3 ± 1.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0709 |
| Residual factor for significantly intense reflections | 0.0697 |
| Weighted residual factors for significantly intense reflections | 0.1878 |
| Weighted residual factors for all reflections included in the refinement | 0.1894 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176728 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8101808.cif |
| 107931 | 2014-03-24 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101808.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101808.cif |
| 12547 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101808 via cif-deposit CGI script. |
8101808.cif |
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