Crystallography Open Database

Information card for entry 1514931

Preview

Coordinates	1514931.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H8 O3
Calculated formula	C8 H8 O3
SMILES	O=C(O)C(O)c1ccccc1
Title of publication	Matrixes in UV-MALDI mass spectrometry ‒ crystals of organic salts versus co-crystals of neutral polyfunctional carboxylic acids
Authors of publication	Ivanova, Bojidarka B.
Journal of publication	Analytical Methods
Year of publication	2012
Journal volume	4
Journal issue	8
Pages of publication	2247
a	9.9537 ± 0.0015 Å
b	9.6632 ± 0.0015 Å
c	16.173 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1555.6 ± 0.4 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.058
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.1244
Weighted residual factors for all reflections included in the refinement	0.144
Goodness-of-fit parameter for all reflections included in the refinement	0.796
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	1513043
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514931.cif
124583	2014-10-05	cif/1/ (saulius@koala.ibt.lt) Removing Professor Michael Spiteller's name from the authors' list as requested in the addendum: http://www.rsc.org/suppdata/ay/c2/c2ay25090j/addition.htm	1514931.cif
124582	2014-10-05	cif/1/ (saulius@koala.ibt.lt) Removing incorrect chmical name data from the rest of the 10.1039/C2AY25090J strctures.	1514931.cif
124580	2014-10-05	cif/ (saulius@koala.ibt.lt) Marking 35 COD entries as duplicates. The selected entries differ in DOI case (they were admitted to COD due to the former bug in the cod-tools packages), but have identical unit cells and chemical formulae: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select d1.file, d1.doi, d2.file, d2.doi from data as d1 join data as d2 on d1.doi = d2.doi and binary d1.doi != binary d2.doi where d1.a = d2.a and d1.b = d2.b and d1.c = d2.c and d1.file > d2.file and d1.duplicateof is null and d2.duplicateof is null and (d1.formula = d2.formula or d1.calcformula = d2.calcformula)' \ -NB \ \| awk '{print $1, $3}' \ \| xargs -i sh -c ' ID1=$(echo {} \| awk "{print \$1}"); \ ID2=$(echo {} \| awk "{print \$2}"); \ set -x; echo _cod_duplicate_entry $ID2 >> $(codid2file $ID1)'	1514931.cif
110789	2014-04-20	cif/ Adding structures of 1514927, 1514928, 1514929, 1514930, 1514931 via cif-deposit CGI script.	1514931.cif