Crystallography Open Database

Information card for entry 1513272

Preview

Coordinates	1513272.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H28 Br2 N4 O2 Zn
Calculated formula	C22 H28 Br2 N4 O2 Zn
SMILES	Brc1cc2C=[N]([Zn]3(Oc2cc1)Oc1c(C=[N]3CCN(C)C)cc(Br)cc1)CCN(C)C
Title of publication	Ring-Opening Polymerization of Lactides Initiated by Zinc Alkoxides Derived from NNO-Tridentate Ligands
Authors of publication	Chen, Hsuan-Ying; Tang, Hui-Yi; Lin, Chu-Chieh
Journal of publication	Macromolecules
Year of publication	2006
Journal volume	39
Journal issue	11
Pages of publication	3745 - 3752
a	9.2428 ± 0.0008 Å
b	11.5764 ± 0.001 Å
c	11.4434 ± 0.001 Å
α	89.98 ± 0.002°
β	102.657 ± 0.002°
γ	89.997 ± 0.002°
Cell volume	1194.67 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0936
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1392
Weighted residual factors for all reflections included in the refinement	0.1602
Goodness-of-fit parameter for all reflections included in the refinement	0.923
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	1505780
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
219203 (current)	2019-10-09	cif/1/ Updated bibliographic information in entries 1505775-1505780, 1513272, 1516740.	1513272.cif
176729	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.	1513272.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.	1513272.cif
108723	2014-04-03	cif/1 Fixing formula and Z values	1513272.cif
99193	2014-01-30	cif/ Adding structures of 1513272 via cif-deposit CGI script.	1513272.cif