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Information card for entry 4509299
Preview
| Coordinates | 4509299.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H18 N4 O7 |
|---|---|
| Calculated formula | C15 H18 N4 O7 |
| SMILES | O=C1N(c2ncn(c2C(=O)N1C)C)C.O=C(O)c1cc(O)cc(O)c1.O |
| Title of publication | Cocrystals of Caffeine and Hydroxybenzoic Acids Composed of Multiple Supramolecular Heterosynthons: Screening via Solution-Mediated Phase Transformation and Structural Characterization |
| Authors of publication | Bučar, Dejan-Krešimir; Henry, Rodger F.; Lou, Xiaochun; Duerst, Richard W.; MacGillivray, Leonard R.; Zhang, Geoff G. Z. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2009 |
| Journal volume | 9 |
| Journal issue | 4 |
| Pages of publication | 1932 |
| a | 7.015 ± 0.002 Å |
| b | 7.693 ± 0.002 Å |
| c | 30.319 ± 0.009 Å |
| α | 90° |
| β | 90.594 ± 0.005° |
| γ | 90° |
| Cell volume | 1636.1 ± 0.8 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0627 |
| Residual factor for significantly intense reflections | 0.0569 |
| Weighted residual factors for significantly intense reflections | 0.1436 |
| Weighted residual factors for all reflections included in the refinement | 0.1483 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.124 |
| 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. |
4509299.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 {}' |
4509299.cif |
| 97207 | 2014-01-29 | cif/ Adding structures of 4509292, 4509293, 4509294, 4509295, 4509296, 4509297, 4509298, 4509299 via cif-deposit CGI script. |
4509299.cif |
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Users of the data should acknowledge the original authors of the
structural data.