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Information card for entry 4508394
Preview
| Coordinates | 4508394.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Xaliproden |
|---|---|
| Formula | C23 H23 Cl F3 N |
| Calculated formula | C24 Cl F3 N |
| Title of publication | Polymorphism in Xaliproden (SR57746A): An X-ray Diffraction, Calorimetric, and Solid-State NMR Investigation |
| Authors of publication | Chandrappa, Ravi Kumar; Ochsenbein, Philippe; Martineau, Charlotte; Bonin, Michel; Althoff, Gerhard; Engelke, Frank; Malandrini, Harold; Castro, Bertrand; El Hajji, Mohamed; Taulelle, Francis |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 11 |
| Pages of publication | 4678 |
| a | 18.4293 Å |
| b | 7.9248 Å |
| c | 14.6842 Å |
| α | 90° |
| β | 103.281° |
| γ | 90° |
| Cell volume | 2087.25 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0845 |
| Residual factor for significantly intense reflections | 0.0742 |
| Weighted residual factors for all reflections | 0.0851 |
| Weighted residual factors for significantly intense reflections | 0.0845 |
| Goodness-of-fit parameter for all reflections | 3.7 |
| Method of determination | powder diffraction |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.79975 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4508394.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 {}' |
4508394.cif |
| 91416 | 2013-12-13 | cif/ Adding structures of 4508394 via cif-deposit CGI script. |
4508394.cif |
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