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Information card for entry 1513796
Preview
| Coordinates | 1513796.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H29 F5 Si3 |
|---|---|
| Calculated formula | C21 H29 F5 Si3 |
| SMILES | c1(c(c(c(cc1)[Si](C)(C)C)c1c(c(c(c(c1F)F)F)F)F)[Si](C)(C)C)[Si](C)(C)C |
| Title of publication | A Diels-Alder super diene breaking benzene into C2H2 and C4H4 units. |
| Authors of publication | Inagaki, Yusuke; Nakamoto, Masaaki; Sekiguchi, Akira |
| Journal of publication | Nature communications |
| Year of publication | 2014 |
| Journal volume | 5 |
| Pages of publication | 3018 |
| a | 19.1914 ± 0.001 Å |
| b | 10.6017 ± 0.0005 Å |
| c | 23.3513 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4751.1 ± 0.4 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.033 |
| Residual factor for significantly intense reflections | 0.0282 |
| Weighted residual factors for significantly intense reflections | 0.0636 |
| Weighted residual factors for all reflections included in the refinement | 0.0664 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.989 |
| 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. |
1513796.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 {}' |
1513796.cif |
| 106119 | 2014-03-14 | cif/ Adding structures of 1513796 via cif-deposit CGI script. |
1513796.cif |
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