Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4511025
Preview
| Coordinates | 4511025.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 2:3 co-crystal Form I of Trimesic acid and 1,2-bis(4-pyridyl)ethane |
|---|---|
| Chemical name | 2:3 co-crystal Form I of Benzene-1,3,5-tricarboxylic acid and 1,2-bis(4-pyridyl)ethane |
| Formula | C54 H48 N6 O12 |
| Calculated formula | C54 H48 N6 O12 |
| 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.n1ccc(cc1)CCc1ccncc1.n1ccc(cc1)CCc1ccncc1.n1ccc(cc1)CCc1ccncc1 |
| Title of publication | Synthesis and Structural Characterization of Cocrystals and Pharmaceutical Cocrystals: Mechanochemistry vs Slow Evaporation from Solution |
| Authors of publication | Weyna, David R.; Shattock, Tanise; Vishweshwar, Peddy; Zaworotko, Michael J. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2009 |
| Journal volume | 9 |
| Journal issue | 2 |
| Pages of publication | 1106 |
| a | 19.27 ± 0.003 Å |
| b | 19.906 ± 0.003 Å |
| c | 25.249 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 9685 ± 2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0915 |
| Residual factor for significantly intense reflections | 0.0557 |
| Weighted residual factors for significantly intense reflections | 0.1262 |
| Weighted residual factors for all reflections included in the refinement | 0.1548 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179657 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/10. |
4511025.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4511025.cif |
| 114669 | 2014-05-29 | cif/ Adding structures of 4511025 via cif-deposit CGI script. |
4511025.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.