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Information card for entry 7114862
Preview
| Coordinates | 7114862.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | none |
|---|---|
| Chemical name | trans-9,10-dihydroxy-9,10-di-p-tert-butylphenyl-9,10-dihydroanthracene. 4(N,N-Dimethylformamide) clathrate |
| Formula | C46 H64 N4 O6 |
| Calculated formula | C46 H64 N4 O6 |
| SMILES | OC1(c2ccccc2C(c2ccccc12)(O)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C.C(=O)N(C)C.C(=O)N(C)C.C(=O)N(C)C.C(=O)N(C)C |
| Title of publication | Tunable clathrates |
| Authors of publication | Caira, Mino R.; Roex, Tanya le; Nassimbeni, Luigi R. |
| Journal of publication | Chemical Communications |
| Year of publication | 2001 |
| Journal issue | 20 |
| Pages of publication | 2128 |
| a | 8.9414 ± 0.0003 Å |
| b | 9.0806 ± 0.0004 Å |
| c | 14.935 ± 0.001 Å |
| α | 91.307 ± 0.002° |
| β | 105.523 ± 0.002° |
| γ | 110.189 ± 0.003° |
| Cell volume | 1087.67 ± 0.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0974 |
| Residual factor for significantly intense reflections | 0.0575 |
| Weighted residual factors for significantly intense reflections | 0.1652 |
| Weighted residual factors for all reflections included in the refinement | 0.1964 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.238 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7114862.cif |
| 180262 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/48. |
7114862.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 {}' |
7114862.cif |
| 118380 | 2014-06-30 | cif/ Adding structures of 7114860, 7114861, 7114862, 7114863, 7114864 via cif-deposit CGI script. |
7114862.cif |
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Users of the data should acknowledge the original authors of the
structural data.