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Information card for entry 7050705
Preview
| Coordinates | 7050705.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | trimesic acid, 1,2-bis(4-pyridyl)ethane, 4:1 co-crystal hydrate |
|---|---|
| Formula | C48 H38 N2 O25 |
| Calculated formula | C48 H38 N2 O25 |
| SMILES | O=C(O)c1cc(cc(c1)C(=O)O)C(=O)[O-].O=C(O)c1cc(cc(c1)C(=O)O)C(=O)O.O=C(O)c1cc(cc(c1)C(=O)O)C(=O)[O-].O=C(O)c1cc(cc(c1)C(=O)O)C(=O)O.[nH+]1ccc(cc1)CCc1cc[nH+]cc1.O |
| Title of publication | Synthesis and characterization of a new layered compound of trimesic acidElectronic supplementary information (ESI) available: top view of the HxBTC anionic network (Fig. S1) and detailed hydrogen bond graph sets present in the interactions linking the two HxBTC sheets within a double layer (Fig. S2). See http://www.rsc.org/suppdata/nj/b1/b108083k/ |
| Authors of publication | Almeida Paz, Filipe A.; Bond, Andrew D.; Khimyak, Yaroslav Z.; Klinowski, Jacek |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2002 |
| Journal volume | 26 |
| Journal issue | 4 |
| Pages of publication | 381 |
| a | 12.4048 ± 0.0008 Å |
| b | 12.9345 ± 0.0007 Å |
| c | 15.5773 ± 0.001 Å |
| α | 93.282 ± 0.003° |
| β | 107.93 ± 0.003° |
| γ | 106.375 ± 0.003° |
| Cell volume | 2252.9 ± 0.2 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 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 all reflections | 0.1221 |
| Residual factor for significantly intense reflections | 0.0584 |
| Weighted residual factors for significantly intense reflections | 0.1279 |
| Weighted residual factors for all reflections included in the refinement | 0.1557 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| 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. |
7050705.cif |
| 180061 | 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 7/05/07. |
7050705.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7050705.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7050705.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. |
7050705.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. |
7050705.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/' |
7050705.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
7050705.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. |
7050705.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) |
7050705.cif |
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Users of the data should acknowledge the original authors of the
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