Crystallography Open Database

Information card for entry 2105675

Preview

Coordinates	2105675.cif
Structure factors	2105675.hkl
Original IUCr paper	HTML

Structure parameters

Formula	C10 H10 O2
Calculated formula	C10 H10 O2
SMILES	OC(=CC(=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	8.006 ± 0.003 Å
b	5.482 ± 0.003 Å
c	19.444 ± 0.008 Å
α	90°
β	110.46 ± 0.03°
γ	90°
Cell volume	799.5 ± 0.6 Å³
Cell temperature	20 ± 1 K
Ambient diffraction temperature	8.4 ± 0.4 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	0.0256
Weighted residual factors for significantly intense reflections	0.0231
Goodness-of-fit parameter for significantly intense reflections	0.9
Diffraction radiation wavelength	0.5616 Å
Diffraction radiation type	AgKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

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.	2105675.cif 2105675.hkl
181875	2016-04-06	hkl/2/10/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/10/56.	2105675.cif 2105675.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.	2105675.cif 2105675.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.	2105675.cif 2105675.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.	2105675.cif 2105675.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 {}'	2105675.cif 2105675.hkl
90953	2013-11-21	cif/ hkl/ Updating files of 2105675 Original log message: Adding Fobs data.	2105675.cif 2105675.hkl
90952	2013-11-21	cif/ Adding structures of 2105675, 2105676 via cif-deposit CGI script.	2105675.cif