Crystallography Open Database

Information card for entry 7213183

Preview

Coordinates	7213183.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H6 O3
Calculated formula	C7 H6 O3
SMILES	Oc1cc(ccc1O)C=O
Title of publication	Solid state nuclear bromination with N-bromosuccinimide. Part 2. Experimental and theoretical studies of reactions with some substituted benzaldehydes †
Authors of publication	Sarma, Jagarlapudi A. R. P.; Nagaraju, Akula; Majumdar, Kanak K.; Samuel, Purnima M.; Das, Indira; Roy, Sujit; McGhie, Alistair J.
Journal of publication	Journal of the Chemical Society, Perkin Transactions 2
Year of publication	2000
Journal issue	6
Pages of publication	1119
a	3.78 ± 0.001 Å
b	7.621 ± 0.001 Å
c	10.581 ± 0.002 Å
α	90 ± 0.01°
β	90.2 ± 0.01°
γ	90 ± 0.01°
Cell volume	304.81 ± 0.11 Å³
Cell temperature	273.2 K
Ambient diffraction temperature	273.2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0399
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for all reflections	0.0307
Weighted residual factors for all reflections included in the refinement	0.0307
Goodness-of-fit parameter for all reflections	2.777
Goodness-of-fit parameter for all reflections included in the refinement	2.777
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
193981 (current)	2017-03-05	cod/ (antanas@kurmis) Correcting misspelt data item names by using the 'cod_correct_tags' script and the replacement file 'data/replacement-values/replacement_tags.lst' from the cod-tools repository (rev. 5006). The correction was mainly focused on removing misspelt versions of the '_geom_*' data items.	7213183.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7213183.cif
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.	7213183.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 {}'	7213183.cif
95858	2014-01-28	cif/ Adding structures of 7213183 via cif-deposit CGI script.	7213183.cif