Crystallography Open Database

Information card for entry 7206345

7206344 << 7206345 >> 7206346

Preview

Coordinates	7206345.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H18 N2 O2 S
Calculated formula	C17 H18 N2 O2 S
Title of publication	Structure prediction, disorder and dynamics in a DMSO solvate of carbamazepine.
Authors of publication	Cruz-Cabeza, Aurora J; Day, Graeme M.; Jones, William
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2011
Journal volume	13
Journal issue	28
Pages of publication	12808 - 12816
a	7.3605 ± 0.0002 Å
b	8.9292 ± 0.0003 Å
c	12.2136 ± 0.0003 Å
α	94.491 ± 0.002°
β	94.715 ± 0.002°
γ	100.07 ± 0.002°
Cell volume	784.16 ± 0.04 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0746
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.1403
Weighted residual factors for all reflections included in the refinement	0.1641
Goodness-of-fit parameter for all reflections included in the refinement	1.13
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7206344
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180394 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/63.	7206345.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7206345.cif
112050	2014-04-29	cod/ (saulius@koala.ibt.lt) Marking 392 files as duplicates of the COD entries (with smaller COD IDs) that had identical title, cell constants and coordinates: mysql -u cod_reader cod -e ' select d1.file, d2.file from data as d1 join data as d2 on ( d1.title = d2.title or d1.title = substr(d2.title,1,length(d2.title)-1) or d2.title = substr(d1.title,1,length(d1.title)-1)) and d1.file < d2.file and d1.a = d2.a and d1.b = d2.b and d1.c = d2.c and d1.vol = d2.vol and (d1.calcformula = d2.calcformula or d1.calcformula is null or d2.calcformula is null) and d1.duplicateof is null and d2.duplicateof is null and d1.optimal is null and d2.optimal is null order by d1.file, d2.file' -NB \ \| xargs -i bash -c ' F1=$(echo {} \| awk "{print \$1}" \| codid2file); F2=$(echo {} \| awk "{print \$2}"\| codid2file); true echo === {} ===; if diff -q <(cif2ref $F1) <(cif2ref $F2) >& /dev/null; then CODID=$(echo {} \| awk "{print \$1}"); echo $CODID is the main entry for $F2; echo "_cod_duplicate_entry $CODID" >> $F2; fi' The localhost `cod` database's table `data` was loaded with the last night's COD `data` dump.	7206345.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7206345.cif
23608	2011-08-09	../uploads/cif-deposit/cod/cif Adding structures of 7206343, 7206344, 7206345, 7206346, 7206347 via cif-deposit CGI script.	7206345.cif