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Information card for entry 1516498
Preview
| Coordinates | 1516498.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C34 H28 N2 O4 |
|---|---|
| Calculated formula | C34 H28 N2 O4 |
| SMILES | Oc1c(O)c(ccc1C(=N\c1ccc(OC)cc1)\c1ccccc1)/C(=N/c1ccc(OC)cc1)c1ccccc1 |
| Title of publication | Reversible-irreversible approach to Schiff base macrocycles: access to isomeric macrocycles with multiple salphen pockets. |
| Authors of publication | Frischmann, Peter D.; Jiang, Jian; Hui, Joseph K.-H.; Grzybowski, Joseph J.; MacLachlan, Mark J. |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 6 |
| Pages of publication | 1255 - 1258 |
| a | 16.1351 ± 0.0009 Å |
| b | 15.7795 ± 0.0012 Å |
| c | 21.2316 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5405.6 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0934 |
| Residual factor for significantly intense reflections | 0.0437 |
| Weighted residual factors for significantly intense reflections | 0.1013 |
| Weighted residual factors for all reflections included in the refinement | 0.1255 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.931 |
| 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. |
1516498.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 {}' |
1516498.cif |
| 115522 | 2014-06-04 | cif/ Adding structures of 1516498 via cif-deposit CGI script. |
1516498.cif |
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Users of the data should acknowledge the original authors of the
structural data.