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Information card for entry 4508638
Preview
| Coordinates | 4508638.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | methyl paraben |
|---|---|
| Chemical name | Methyl p-hydroxybenzoate |
| Formula | C8 H8 O3 |
| Calculated formula | C8 H8 O3 |
| SMILES | O=C(c1ccc(O)cc1)OC |
| Title of publication | Methyl ParabenA New Polymorph? |
| Authors of publication | Vujovic, Dejana; Nassimbeni, Luigi R. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2006 |
| Journal volume | 6 |
| Journal issue | 7 |
| Pages of publication | 1595 |
| a | 13.006 ± 0.003 Å |
| b | 17.261 ± 0.004 Å |
| c | 12.209 ± 0.002 Å |
| α | 90° |
| β | 129.12 ± 0.03° |
| γ | 90° |
| Cell volume | 2126.4 ± 1.2 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0402 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for significantly intense reflections | 0.0857 |
| Weighted residual factors for all reflections included in the refinement | 0.0902 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179622 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/86. |
4508638.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 {}' |
4508638.cif |
| 96818 | 2014-01-29 | cif/ Adding structures of 4508638 via cif-deposit CGI script. |
4508638.cif |
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Users of the data should acknowledge the original authors of the
structural data.