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Information card for entry 7053689
Preview
| Coordinates | 7053689.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H24 O3 |
|---|---|
| Calculated formula | C30 H24 O3 |
| SMILES | c1(ccc(cc1)C)C(=O)c1cc(C(=O)c2ccc(cc2)C)cc(C(=O)c2ccc(cc2)C)c1 |
| Title of publication | Interpenetration of distinct 2D and 3D organic networks in the crystal structure of 1,3,5-tris(4-methylbenzoyl)benzene |
| Authors of publication | Kumar, V. S. Senthil; Pigge, F. Christopher; Rath, Nigam P. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2004 |
| Journal volume | 28 |
| Journal issue | 10 |
| Pages of publication | 1192 |
| a | 21.7465 ± 0.001 Å |
| b | 21.7465 ± 0.001 Å |
| c | 16.8412 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 6897.4 ± 0.8 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0945 |
| Residual factor for significantly intense reflections | 0.0544 |
| Weighted residual factors for significantly intense reflections | 0.1394 |
| Weighted residual factors for all reflections included in the refinement | 0.1591 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180090 (current) | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/36. |
7053689.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 {}' |
7053689.cif |
| 96479 | 2014-01-29 | cif/ Adding structures of 7053689 via cif-deposit CGI script. |
7053689.cif |
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Users of the data should acknowledge the original authors of the
structural data.