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Information card for entry 7216777
Preview
| Coordinates | 7216777.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Isopropanol |
|---|---|
| Formula | C3 H8 O |
| Calculated formula | C3 H8 O |
| Title of publication | Low-temperature and high-pressure polymorphs of isopropyl alcohol |
| Authors of publication | Ridout, Joe; Probert, Michael R. |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 32 |
| Pages of publication | 7397 |
| a | 8.7267 ± 0.0018 Å |
| b | 21.838 ± 0.006 Å |
| c | 8.408 ± 0.003 Å |
| α | 90° |
| β | 118.243 ± 0.008° |
| γ | 90° |
| Cell volume | 1411.6 ± 0.7 Å3 |
| Cell temperature | 293.15 K |
| Ambient diffraction temperature | 293.15 K |
| Number of distinct elements | 3 |
| 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 | 0.1056 |
| Residual factor for significantly intense reflections | 0.0585 |
| Weighted residual factors for significantly intense reflections | 0.1183 |
| Weighted residual factors for all reflections included in the refinement | 0.1429 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.109 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.56087 Å |
| Diffraction radiation type | AgKα |
| Diffraction radiation X-ray symbol | K-L~3~ |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180498 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/67. |
7216777.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 {}' |
7216777.cif |
| 121635 | 2014-08-08 | cif/ Updating files of 7216777, 7216778 Original log message: Adding full bibliography for 7216777--7216778.cif. |
7216777.cif |
| 118162 | 2014-06-26 | cif/ Adding structures of 7216777, 7216778 via cif-deposit CGI script. |
7216777.cif |
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Users of the data should acknowledge the original authors of the
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