Crystallography Open Database

Information card for entry 1517531

Preview

Coordinates	1517531.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H28 N2 O2
Calculated formula	C33 H28 N2 O2
SMILES	c1cccc(c1)c1c(c2ccccc2)[nH]c(c2c3ccccc3cc3ccccc23)n1.CC(=O)OCC
Title of publication	Polymorphism-dependent and piezochromic luminescence based on molecular packing of a conjugated molecule
Authors of publication	Li, Ruohan; Xiao, Shuzhang; Li, Yi; Lin, Qifei; Zhang, Ronghua; Zhao, Jun; Yang, Changying; Zou, Kun; Li, Dongsheng; Yi, Tao
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	10
Pages of publication	3922
a	12.859 ± 0.005 Å
b	15.737 ± 0.006 Å
c	25.688 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	5198 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.1182
Residual factor for significantly intense reflections	0.0768
Weighted residual factors for significantly intense reflections	0.1763
Weighted residual factors for all reflections included in the refinement	0.2019
Goodness-of-fit parameter for all reflections included in the refinement	1.101
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	1516718
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1517531.cif
129586	2015-01-13	cif/1 Fixing Z values and formulae for several entries	1517531.cif
124581	2014-10-05	cif/ (saulius@koala.ibt.lt) Marking up 890 duplicates of COD. The duplicates were indentified as entries havin identical DOIs, cell length parameters and formulae, unspecified or identical RI R-factors, and not already marked as duplicates or suboptimal structures. Furthermore, coordinates had to be identical when comparing results of cif2ref conversion: codsql \ 'select d1.file, d1.doi, d2.file, d2.doi from data as d1 join data as d2 on d1.doi = d2.doi where d1.a = d2.a and d1.b = d2.b and d1.c = d2.c and d1.duplicateof is null and d2.duplicateof is null and d1.optimal is null and d2.optimal is null and (d1.RI is null or d2.RI is null or d1.RI = d2.RI) and d1.file > d2.file and (d1.formula = d2.formula or d1.calcformula = d2.calcformula)' \ -NB \ \| awk '{print $1, $3}' \ \| xargs codid2file \ \| xargs -n2 \ \| xargs -i bash -c ' \ CIF1=$(echo {} \| awk "{print \$1}"); \ CIF2=$(echo {} \| awk "{print \$2}"); \ echo -e "\n=== {} ==="; \ diff -bw -u <(cif2ref $CIF1) <(cif2ref $CIF2)' \ \| perl -00 -ne 'print unless /^(-\|\+)/m' \ \| grep . > ~/duplicates-2014-10-05.lst The resulting '~/duplicates-2014-10-05.lst' was post-processed as follows: awk '{print $2, $3}' duplicates-2014-10-05.lst \ \| xargs -i bash -c ' \ ID2=$(basename $(echo {} \| awk "{print \$2}") .cif); \ CIF1=$(echo {} \| awk "{print \$1}"); \ set -x; echo _cod_duplicate_entry $ID2 >> $CIF1' Structures from one powder diffraction paper were reverted: svn revert /home/saulius/struct/cod/cif/4/12/19/412199[567].cif And two files with more than one duplicate identified were fixed by hand: emacs -nw /home/saulius/struct/cod/cif/7/05/43/7054322.cif emacs -nw /home/saulius/struct/cod/cif/7/05/43/7054325.cif	1517531.cif
123167	2014-09-06	cif/ Adding structures of 1517530, 1517531, 1517532, 1517533 via cif-deposit CGI script.	1517531.cif