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Information card for entry 4511621
Preview
| Coordinates | 4511621.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H16 O3 |
|---|---|
| Calculated formula | C19 H16 O3 |
| SMILES | Oc1ccc(C(c2ccc(O)cc2)c2ccc(O)cc2)cc1 |
| Title of publication | Synthesis and Solid-State Self-Assembly of Polyphenols |
| Authors of publication | Venkataramanan, Balasubramaniam; James, Wong Ling Guan; Vittal, Jagadese J.; Suresh, Valiyaveettil |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2004 |
| Journal volume | 4 |
| Journal issue | 3 |
| Pages of publication | 553 |
| a | 12.428 ± 0.002 Å |
| b | 18.546 ± 0.003 Å |
| c | 7.5612 ± 0.0012 Å |
| α | 90° |
| β | 115 ± 0.003° |
| γ | 90° |
| Cell volume | 1579.5 ± 0.4 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0983 |
| Residual factor for significantly intense reflections | 0.0529 |
| Weighted residual factors for significantly intense reflections | 0.0774 |
| Weighted residual factors for all reflections included in the refinement | 0.0867 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4511621.cif |
| 179663 | 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 4/51/16. |
4511621.cif |
| 132585 | 2015-02-28 | cif/4/51/ (antanas@koala.ibt.lt) Updated '_cod_depositor_comments' value for CIFs 4511620, 4511621, 4511622, 4511663. |
4511621.cif |
| 132583 | 2015-02-28 | cif/4/51/ (antanas@koala.ibt.lt) Moving extra information that was glued to '_refine_diff_density_rms' tag value to '_cod_depositor_comments' tag value for CIFs 4511620, 4511621, 4511622, 4511663. |
4511621.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 {}' |
4511621.cif |
| 120174 | 2014-07-12 | cif/ Adding structures of 4511621 via cif-deposit CGI script. |
4511621.cif |
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Users of the data should acknowledge the original authors of the
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