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Information card for entry 1504918
Preview
| Coordinates | 1504918.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C80 H94 F12 N2 O6 P2 |
|---|---|
| Calculated formula | C80 H94 F12 N2 O6 P2 |
| SMILES | [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O(c1c2cc(cc1COCc1c3c(c(c4c1cccc4)COCc1c(OCCCC)c(cc(c1)C(C)(C)C)COCc1c4c(c(c5c1cccc5)COC2)cccc4)cccc3)C(C)(C)C)CCCC.[n+]1(ccc(c2cc[n+](cc2)CCC)cc1)CCC |
| Title of publication | Supramolecular control of a fast and reversible Diels-Alder reaction. |
| Authors of publication | Masci, Bernardo; Pasquale, Sara; Thuéry, Pierre |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 21 |
| Pages of publication | 4835 - 4838 |
| a | 14.7932 ± 0.0014 Å |
| b | 10.9743 ± 0.0005 Å |
| c | 21.955 ± 0.002 Å |
| α | 90° |
| β | 93.092 ± 0.004° |
| γ | 90° |
| Cell volume | 3559.1 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0852 |
| Residual factor for significantly intense reflections | 0.0483 |
| Weighted residual factors for significantly intense reflections | 0.1154 |
| Weighted residual factors for all reflections included in the refinement | 0.13 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1504918.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 {}' |
1504918.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504918.cif |
| 42461 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504917, 1504918 via cif-deposit CGI script. |
1504918.cif |
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Users of the data should acknowledge the original authors of the
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