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Information card for entry 4509259
Preview
| Coordinates | 4509259.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C39 H30 N3 O9 |
|---|---|
| Calculated formula | C39 H30 N3 O9 |
| SMILES | OC(=O)c1cc(cc(c1)C(=O)O)C(=O)O.O=C(c1cc(cc(c1)C(=O)NCc1ccccc1)C(=O)NCc1ccccc1)NCc1ccccc1 |
| Title of publication | Design of Cocrystals via New and Robust Supramolecular Synthon between Carboxylic Acid and Secondary Amide: Honeycomb Network with Jailed Aromatics |
| Authors of publication | Rajput, Lalit; Biradha, Kumar |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2009 |
| Journal volume | 9 |
| Journal issue | 1 |
| Pages of publication | 40 |
| a | 14.467 ± 0.002 Å |
| b | 14.467 ± 0.002 Å |
| c | 31.123 ± 0.01 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 5641 ± 2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 144 |
| Hermann-Mauguin space group symbol | P 31 |
| Hall space group symbol | P 31 |
| Residual factor for all reflections | 0.0883 |
| Residual factor for significantly intense reflections | 0.0625 |
| Weighted residual factors for significantly intense reflections | 0.1584 |
| Weighted residual factors for all reflections included in the refinement | 0.1719 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.975 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179628 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/92. |
4509259.cif |
| 169888 | 2015-10-30 | cif/4 Fixing Z values and formulae |
4509259.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 {}' |
4509259.cif |
| 97185 | 2014-01-29 | cif/ Adding structures of 4509259, 4509260, 4509261 via cif-deposit CGI script. |
4509259.cif |
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Users of the data should acknowledge the original authors of the
structural data.