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Information card for entry 7050815
Preview
| Coordinates | 7050815.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H23 Na O12 |
|---|---|
| Calculated formula | C18 H23 Na O12 |
| SMILES | [Na]123([OH]C)([OH]C)[O](C4=C(C5=C(C(=O)[C@@H]([C@H]5[C@@H]4C(=[O]2)OC)C(=O)OC)C(=O)OC)C(=[O]1)OC)[Na]12([OH]C)([OH]C)[O]3C3=C(C4=C(C(=O)[C@H]([C@@H]4[C@H]3C(=[O]2)OC)C(=O)OC)C(=O)OC)C(=[O]1)OC |
| Title of publication | Schroeter and Vossen's red salt revealed |
| Authors of publication | Djaidi, Djamal; Bishop, Roger; Craig, Donald C.; Scudder, Marcia L. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2002 |
| Journal volume | 26 |
| Journal issue | 5 |
| Pages of publication | 614 |
| a | 9.68 ± 0.006 Å |
| b | 10.925 ± 0.007 Å |
| c | 11.553 ± 0.008 Å |
| α | 66.78 ± 0.03° |
| β | 73.38 ± 0.03° |
| γ | 76.74 ± 0.03° |
| Cell volume | 1066.4 ± 1.2 Å3 |
| Cell temperature | 294 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.055 |
| Weighted residual factors for all reflections included in the refinement | 0.073 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.63 |
| 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. |
7050815.cif |
| 191942 | 2017-02-09 | cif/7/ (antanas@echidna.ibt.lt) Changing the _atom_site_occupancy data item value from '?' to '1' for all fully occupied atom sites in entries 7005392, 7009333, 7009334, 7009336, 7009338, 7009339, 7010628, 7010907, 7010908, 7010910, 7010911, 7011577, 7011578, 7027372, 7050445, 7050815, 7110713, 7110714, 7151588. |
7050815.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. |
7050815.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7050815.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7050815.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. |
7050815.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. |
7050815.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/' |
7050815.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
7050815.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. |
7050815.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) |
7050815.cif |
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Users of the data should acknowledge the original authors of the
structural data.