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Information card for entry 1516122
Preview
| Coordinates | 1516122.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | compound 4b |
|---|---|
| Formula | C58 H36 O4 |
| Calculated formula | C58 H36 O4 |
| SMILES | Cc1cc2cc(c1)Oc1cc(Oc3cc(Oc4cc(O2)c(C#Cc2ccccc2)cc4C#Cc2ccccc2)cc(c3)C)c(cc1C#Cc1ccccc1)C#Cc1ccccc1 |
| Title of publication | Single Step Synthesis of Acetylene-Substituted Oxacalix[4]arenes. |
| Authors of publication | Wackerly, Jay Wm; Zhang, Mengfei; Nodder, Stephen T.; Carlin, Stephen M.; Katz, Jeffrey L. |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 11 |
| Pages of publication | 2920 - 2922 |
| a | 12.469 ± 0.004 Å |
| b | 14.085 ± 0.004 Å |
| c | 14.436 ± 0.004 Å |
| α | 114.938 ± 0.004° |
| β | 101.497 ± 0.005° |
| γ | 98.755 ± 0.005° |
| Cell volume | 2171.7 ± 1.1 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 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 | 0.11 |
| Residual factor for significantly intense reflections | 0.0528 |
| Weighted residual factors for significantly intense reflections | 0.136 |
| Weighted residual factors for all reflections included in the refinement | 0.179 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.769 |
| 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. |
1516122.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 {}' |
1516122.cif |
| 119323 | 2014-07-05 | cif/ Updating files of 1516122 Original log message: Adding full bibliography for 1516122.cif. |
1516122.cif |
| 113845 | 2014-05-16 | cif/ Adding structures of 1516122 via cif-deposit CGI script. |
1516122.cif |
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