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Information card for entry 4508878
Preview
| Coordinates | 4508878.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28.5 H27 O9.5 |
|---|---|
| Calculated formula | C28.5 H27 O9.5 |
| Title of publication | Self-Assembly of Sticky TABs: Inclusion Complexes and Hydrates from 1,3,5-Tris(4-hydroxybenzoyl)benzene |
| Authors of publication | Pigge, F. Christopher; Dighe, Mayuri K.; Rath, Nigam P. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2006 |
| Journal volume | 6 |
| Journal issue | 12 |
| Pages of publication | 2732 |
| a | 13.1901 ± 0.0003 Å |
| b | 13.5784 ± 0.0003 Å |
| c | 14.0338 ± 0.0004 Å |
| α | 90° |
| β | 90.495 ± 0.001° |
| γ | 90° |
| Cell volume | 2513.37 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0773 |
| Residual factor for significantly intense reflections | 0.0593 |
| Weighted residual factors for significantly intense reflections | 0.1616 |
| Weighted residual factors for all reflections included in the refinement | 0.1781 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4508878.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 {}' |
4508878.cif |
| 96992 | 2014-01-29 | cif/ Adding structures of 4508876, 4508877, 4508878, 4508879, 4508880, 4508881 via cif-deposit CGI script. |
4508878.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.