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Information card for entry 4502583
Preview
| Coordinates | 4502583.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H14 N6 O6 |
|---|---|
| Calculated formula | C11 H14 N6 O6 |
| SMILES | c1(=O)nc(cc[nH]1)N.c1(=O)nc(cc[nH]1)N.C(=O)(CC(=O)O)O |
| Title of publication | Screening, Manufacturing, Photoluminescence, and Molecular Recognition of Co-Crystals: Cytosine with Dicarboxylic Acids |
| Authors of publication | Lee, Tu; Wang, Pu Yun |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 3 |
| Pages of publication | 1419 |
| a | 8.768 ± 0.0003 Å |
| b | 8.8946 ± 0.0003 Å |
| c | 9.0259 ± 0.0003 Å |
| α | 95.739 ± 0.002° |
| β | 96.267 ± 0.002° |
| γ | 99.075 ± 0.002° |
| Cell volume | 686 ± 0.04 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0791 |
| Residual factor for significantly intense reflections | 0.0452 |
| Weighted residual factors for significantly intense reflections | 0.1163 |
| Weighted residual factors for all reflections included in the refinement | 0.1345 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179556 (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 4/50/25. |
4502583.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 {}' |
4502583.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502583.cif |
| 36482 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4502583 via cif-deposit CGI script. |
4502583.cif |
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Users of the data should acknowledge the original authors of the
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