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Information card for entry 2105676
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| Coordinates | 2105676.cif |
|---|---|
| Structure factors | 2105676.hkl |
| Original IUCr paper | HTML |
| Formula | C10 H10 O2 |
|---|---|
| Calculated formula | C10 H10 O2 |
| SMILES | OC(=C\C(=O)C)/c1ccccc1 |
| Title of publication | X-ray and neutron diffraction study of benzoylacetone in the temperature range 8–300 K: comparison with other <i>cis</i>-enol molecules |
| Authors of publication | Herbstein, Frank H.; Iversen, Bo Brummerstedt; Kapon, Moshe; Larsen, Finn Krebs; Madsen, Georg Kent Hellerup; Reisner, George M. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 1999 |
| Journal volume | 55 |
| Journal issue | 5 |
| Pages of publication | 767 - 787 |
| a | 8.027 ± 0.007 Å |
| b | 5.483 ± 0.002 Å |
| c | 19.478 ± 0.013 Å |
| α | 90° |
| β | 110.42 ± 0.05° |
| γ | 90° |
| Cell volume | 803.4 ± 1 Å3 |
| Cell temperature | 20 ± 1 K |
| Ambient diffraction temperature | 20 ± 1 K |
| Number of distinct elements | 3 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.0516 |
| Weighted residual factors for significantly intense reflections | 0.05 |
| Goodness-of-fit parameter for significantly intense reflections | 2.25 |
| Diffraction radiation probe | neutron |
| Diffraction radiation wavelength | 1.012 Å |
| Diffraction radiation type | neutron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 281832 (current) | 2023-03-13 | cod/ (saulius@tasmanijos-velnias) Updating 15 COD entries: - Adding symmetry operator fixes by Steef Boerrigter; - Marking '_geom_...._symmetry_...' data items as unknown (value '?'); - converting _cod_depositor_comments to the structured _cod_changelog_... loop; - fixing several issues reported by CIF validators ('cif_validate', 'ddlm_validate') and by 'cif_cod_check. All details of the changes are given in the _cod_changelog_... and _cod_entry_issue_... loops. |
2105676.cif 2105676.hkl |
| 181875 | 2016-04-06 | hkl/2/10/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/10/56. |
2105676.cif 2105676.hkl |
| 180914 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/56. |
2105676.cif 2105676.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105676.cif 2105676.hkl |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
2105676.cif 2105676.hkl |
| 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 {}' |
2105676.cif 2105676.hkl |
| 106285 | 2014-03-15 | cod/ (saulius@kolibris) Adding the '_diffrn_radiation_probe neutron' data item to those COD CIFs that declared neuron radiation in their _diffrn_radiation_type data field, and did not have a _diffrn_radiation_probe item yet: codsql 'select file from data where radiation is null and radType like "%neutron%"' -NB \ | codid2file \ | xargs -i sh -c 'test -f {} && ( set -x; echo _diffrn_radiation_probe neutron >> {} )' Two files that had no newlines at the end were fixed manually. |
2105676.cif 2105676.hkl |
| 90954 | 2013-11-21 | cif/ hkl/ Updating files of 2105676 Original log message: Adding Fobs data. |
2105676.cif 2105676.hkl |
| 90952 | 2013-11-21 | cif/ Adding structures of 2105675, 2105676 via cif-deposit CGI script. |
2105676.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.