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Information card for entry 4111077
Preview
| Coordinates | 4111077.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H28 O10 |
|---|---|
| Calculated formula | C26.008 H28 O10.008 |
| Title of publication | Synthesis of Oligosubstituted Bullvalones: Shapeshifting Molecules Under Basic Conditions |
| Authors of publication | Alex R. Lippert; Juthanat Kaeobamrung; Jeffrey W. Bode |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2006 |
| Journal volume | 128 |
| Pages of publication | 14738 - 14739 |
| a | 6.9033 ± 0.0012 Å |
| b | 11.659 ± 0.002 Å |
| c | 15.64 ± 0.003 Å |
| α | 85.862 ± 0.003° |
| β | 78.785 ± 0.003° |
| γ | 85.496 ± 0.003° |
| Cell volume | 1228.9 ± 0.4 Å3 |
| Cell temperature | 120 ± 1 K |
| Ambient diffraction temperature | 120 ± 1 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1534 |
| Residual factor for significantly intense reflections | 0.1035 |
| Weighted residual factors for significantly intense reflections | 0.3045 |
| Weighted residual factors for all reflections included in the refinement | 0.3273 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178881 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/10. |
4111077.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 {}' |
4111077.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4111077.cif |
| 60601 | 2012-06-15 | cif/ Adding structures of 4111077 via cif-deposit CGI script. |
4111077.cif |
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Users of the data should acknowledge the original authors of the
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