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Information card for entry 7215755
Preview
| Coordinates | 7215755.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H13 N3 O |
|---|---|
| Calculated formula | C8 H13 N3 O |
| Title of publication | Lutidine Adducts of Urea: Molecular Mechanisms for Twinning Effects on Cooling |
| Authors of publication | Jones, P. G.; Taouss, Christina |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| a | 7.4126 ± 0.0006 Å |
| b | 7.672 ± 0.0006 Å |
| c | 8.1731 ± 0.0006 Å |
| α | 88.391 ± 0.006° |
| β | 83.564 ± 0.006° |
| γ | 80.059 ± 0.006° |
| Cell volume | 454.92 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0419 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.1046 |
| Weighted residual factors for all reflections included in the refinement | 0.1073 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180488 (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 7/21/57. |
7215755.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 {}' |
7215755.cif |
| 112953 | 2014-05-07 | cif/ Adding structures of 7215755, 7215756, 7215757, 7215758, 7215759 via cif-deposit CGI script. |
7215755.cif |
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Users of the data should acknowledge the original authors of the
structural data.