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Information card for entry 7101628
Preview
| Coordinates | 7101628.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | 1,3,5 benzene tricarboxylic acid acetic acid solvate |
|---|---|
| Chemical name | 1,3,5 benzene tricarboxylic acid acetic acid solvate |
| Formula | C29 H22 O20 |
| Calculated formula | C6.66667 H2 O4.66667 |
| SMILES | c1(C(=O)O)cc(cc(c1)C(=O)O)C(=O)O.c1(cc(cc(c1)C(=O)O)C(=O)O)C(=O)O.O=C(O)C |
| Title of publication | Disruption of the hexagonal networks of trimesic acid (benzene-1,3,5-tricarboxylic acid, TMA) by acetic acid. |
| Authors of publication | Goldberg, Ilana; Bernstein, Joel |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2006 |
| Journal issue | 2 |
| Pages of publication | 132 - 134 |
| a | 15.626 ± 0.003 Å |
| b | 16.476 ± 0.003 Å |
| c | 16.562 ± 0.003 Å |
| α | 118.31 ± 0.03° |
| β | 117.91 ± 0.03° |
| γ | 91.61 ± 0.03° |
| Cell volume | 3141.3 ± 1.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2786 |
| Residual factor for significantly intense reflections | 0.077 |
| Weighted residual factors for significantly intense reflections | 0.1971 |
| Weighted residual factors for all reflections included in the refinement | 0.3063 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.878 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7101628.cif |
| 180118 | 2016-03-26 | cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/16. |
7101628.cif |
| 106664 | 2014-03-15 | cif/ (saulius@koala.ibt.lt) Adding DOIs to the rest of the Chem. Comm. files. Some of these files have author names differing from PubMed in diacritics (either diacritics are omitted or we have encoding problems); or they have a year difference of 1. However, since first pages always match and author names are variants of each other, I assume that DOIs are assigned correctly. |
7101628.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7101628.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. |
7101628.cif |
| 403 | 2008-06-25 | Comitting the Chem-Comm-2007/ CIF files with extracted structural data. |
7101628.cif |
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