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Information card for entry 4114986
Preview
| Coordinates | 4114986.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H16 Br2 O4 |
|---|---|
| Calculated formula | C20 H16 Br2 O4 |
| SMILES | c1c(ccc(COC(=O)/C=C\C=C/C(=O)OCc2ccc(cc2)Br)c1)Br |
| Title of publication | Crystal Engineering for Topochemical Polymerization of Muconic Esters Using Halogen-Halogen and CH/π Interactions as Weak Intermolecular Interactions |
| Authors of publication | Akikazu Matsumoto; Toshihiro Tanaka; Takashi Tsubouchi; Kohji Tashiro; Seishi Saragai; Shinsuke Nakamoto |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2002 |
| Journal volume | 124 |
| Pages of publication | 8891 - 8902 |
| a | 5.683 ± 0.0126 Å |
| b | 5.206 ± 0.0122 Å |
| c | 32.256 ± 0.0726 Å |
| α | 90 ± 0° |
| β | 92.95 ± 0.001° |
| γ | 90 ± 0° |
| Cell volume | 953 ± 4 Å3 |
| Cell temperature | 298 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.083 |
| Weighted residual factors for significantly intense reflections | 0.0935 |
| Goodness-of-fit parameter for significantly intense reflections | 4.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | xray |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4114986.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 {}' |
4114986.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114986.cif |
| 68370 | 2012-10-25 | cif/ Adding structures of 4114986 via cif-deposit CGI script. |
4114986.cif |
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Users of the data should acknowledge the original authors of the
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