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Information card for entry 7213187
Preview
| Coordinates | 7213187.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | beta-CD/7OH-4ME-coumarin photolyzed |
|---|---|
| Formula | C104 H200 O98 |
| Calculated formula | C104 H112 O98.5 |
| Title of publication | Chemical insight from crystallographic disorder-structural studies of supramolecular photochemical systems. Part 3. The β-cyclodextrin‒7-hydroxy-4-methylcoumarin inclusion complex: direct observation of photodimerization by X-ray crystallography |
| Authors of publication | Brett, Tom J.; Alexander, Jennifer M.; Stezowski, John J. |
| Journal of publication | Journal of the Chemical Society, Perkin Transactions 2 |
| Year of publication | 2000 |
| Journal issue | 6 |
| Pages of publication | 1105 |
| a | 18.133 ± 0.004 Å |
| b | 15.479 ± 0.003 Å |
| c | 15.401 ± 0.003 Å |
| α | 102.9 ± 0.03° |
| β | 113.35 ± 0.03° |
| γ | 99.53 ± 0.03° |
| Cell volume | 3709.4 ± 1.9 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0785 |
| Residual factor for significantly intense reflections | 0.0718 |
| Weighted residual factors for significantly intense reflections | 0.1901 |
| Weighted residual factors for all reflections included in the refinement | 0.1985 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180462 (current) | 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 7/21/31. |
7213187.cif |
| 134573 | 2015-04-01 | cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values. |
7213187.cif |
| 95860 | 2014-01-28 | cif/ Adding structures of 7213186, 7213187 via cif-deposit CGI script. |
7213187.cif |
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Users of the data should acknowledge the original authors of the
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