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Information card for entry 4511028
Preview
| Coordinates | 4511028.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H32 N2 O9 |
|---|---|
| Calculated formula | C27 H32 N2 O9 |
| SMILES | [O-]C(=O)c1c(O)c(c2ccccc2c1)Cc1c(O)c(C(=O)[O-])cc2ccccc12.[NH2+]1CC[NH2+]CC1.O.O.O |
| Title of publication | Multi-Component Hydrogen-Bonding Assembly of a Pharmaceutical Agent Pamoic Acid with Piperazine or 4,4′-Bipyridyl: A Channel Hydrated Salt with Multiple-Helical Motifs vs a Bimolecular Cocrystal |
| Authors of publication | Du, Miao; Zhang, Zhi-Hui; Guo, Wei; Fu, Xiao-Juan |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2009 |
| Journal volume | 9 |
| Journal issue | 4 |
| Pages of publication | 1655 |
| a | 9.2355 ± 0.0011 Å |
| b | 22.702 ± 0.003 Å |
| c | 24.698 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5178.3 ± 1.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0532 |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for significantly intense reflections | 0.0964 |
| Weighted residual factors for all reflections included in the refinement | 0.1055 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| 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. |
4511028.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 {}' |
4511028.cif |
| 114672 | 2014-05-29 | cif/ Adding structures of 4511028, 4511029 via cif-deposit CGI script. |
4511028.cif |
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Users of the data should acknowledge the original authors of the
structural data.