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Information card for entry 4316772
Preview
| Coordinates | 4316772.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H9 N Na O5 P |
|---|---|
| Calculated formula | C8 H9 N Na O5 P |
| SMILES | [Na+].O.P(=O)([O-])(O)Cc1oc2ccccc2n1 |
| Title of publication | Synthesis and Reactivity of (Benzoxazol-2-ylmethyl)phosphonic Acid |
| Authors of publication | Sylvie Pailloux; Cornel Edicome Shirima; Karen Ann Smith; Eileen N. Duesler; Robert T. Paine; Neil J. Williams; Robert D. Hancock |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2010 |
| Journal volume | 49 |
| Pages of publication | 9369 - 9379 |
| a | 4.8192 ± 0.0003 Å |
| b | 14.0855 ± 0.0007 Å |
| c | 15.6805 ± 0.0009 Å |
| α | 80.514 ± 0.003° |
| β | 81.492 ± 0.003° |
| γ | 85.122 ± 0.003° |
| Cell volume | 1036.29 ± 0.1 Å3 |
| Cell temperature | 228 ± 2 K |
| Ambient diffraction temperature | 228 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0554 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.095 |
| Weighted residual factors for all reflections included in the refinement | 0.1037 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 183806 (current) | 2016-06-20 | cif/4-7: Fixing some wrong Z values. |
4316772.cif |
| 179247 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/67. |
4316772.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4316772.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4316772.cif |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
4316772.cif |
| 10278 | 2011-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4316772 via cif-deposit CGI script. |
4316772.cif |
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Users of the data should acknowledge the original authors of the
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