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Information card for entry 4509260
Preview
| Coordinates | 4509260.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H32 N6 O10 |
|---|---|
| Calculated formula | C36 H30 N6 O10 |
| SMILES | OC(=O)c1cc(cc(c1)C(=O)O)C(=O)O.c1(cc(cc(c1)C(=O)NCc1ncccc1)C(=O)NCc1ncccc1)C(=O)NCc1ncccc1.O |
| 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 | 12.649 ± 0.002 Å |
| b | 13.511 ± 0.002 Å |
| c | 13.764 ± 0.002 Å |
| α | 63.952 ± 0.005° |
| β | 66.399 ± 0.005° |
| γ | 67.143 ± 0.005° |
| Cell volume | 1870.9 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1138 |
| Residual factor for significantly intense reflections | 0.0652 |
| Weighted residual factors for significantly intense reflections | 0.1706 |
| Weighted residual factors for all reflections included in the refinement | 0.1905 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| 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. |
4509260.cif |
| 176810 | 2016-02-21 | cif/4 Fixing Z values and formulae |
4509260.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 {}' |
4509260.cif |
| 97185 | 2014-01-29 | cif/ Adding structures of 4509259, 4509260, 4509261 via cif-deposit CGI script. |
4509260.cif |
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Users of the data should acknowledge the original authors of the
structural data.