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Information card for entry 4502148
Preview
| Coordinates | 4502148.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 4-benzylphenol |
|---|---|
| Formula | C13 H12 O |
| Calculated formula | C13 H12 O |
| SMILES | Oc1ccc(cc1)Cc1ccccc1 |
| Title of publication | Hirshfeld Surface Analysis of Substituted Phenols |
| Authors of publication | Martin, Adam D.; Hartlieb, Karel J.; Sobolev, Alexandre N.; Raston, Colin L. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 12 |
| Pages of publication | 5302 |
| a | 42.858 ± 0.003 Å |
| b | 6.0745 ± 0.0003 Å |
| c | 23.1726 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6032.8 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0679 |
| Residual factor for significantly intense reflections | 0.0524 |
| Weighted residual factors for significantly intense reflections | 0.1324 |
| Weighted residual factors for all reflections included in the refinement | 0.1451 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179552 (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 4/50/21. |
4502148.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 {}' |
4502148.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502148.cif |
| 36266 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4502148 via cif-deposit CGI script. |
4502148.cif |
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Users of the data should acknowledge the original authors of the
structural data.