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Information card for entry 7210840
Preview
| Coordinates | 7210840.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C57 H52 O8 |
|---|---|
| Calculated formula | C57 H52 O8 |
| SMILES | C(c1ccc(cc1)c1cc(cc(OC)c1)OC)(c1ccc(cc1)c1cc(OC)cc(OC)c1)(c1ccc(cc1)c1cc(OC)cc(OC)c1)c1ccc(cc1)c1cc(OC)cc(OC)c1 |
| Title of publication | Synthesis, topology and energy analysis of crystalline resorcinol-based oligophenylene molecules with various symmetries |
| Authors of publication | Chaumont, Clément; Mobian, Pierre; Kyritsakas, Nathalie; Henry, Marc |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 34 |
| Pages of publication | 6845 |
| a | 27.539 ± 0.002 Å |
| b | 7.4754 ± 0.0004 Å |
| c | 25.6914 ± 0.0019 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5289 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.1466 |
| Residual factor for significantly intense reflections | 0.0801 |
| Weighted residual factors for significantly intense reflections | 0.1819 |
| Weighted residual factors for all reflections included in the refinement | 0.2031 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7210840.cif |
| 180439 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/08. |
7210840.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 {}' |
7210840.cif |
| 90132 | 2013-11-17 | cif/ Adding structures of 7210834, 7210835, 7210836, 7210837, 7210838, 7210839, 7210840, 7210841, 7210842 via cif-deposit CGI script. |
7210840.cif |
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Users of the data should acknowledge the original authors of the
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