Crystallography Open Database

Information card for entry 7112430

Preview

Coordinates	7112430.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H70 Br4 O10
Calculated formula	C57 H70 Br4 O10
SMILES	BrCCCCOc1c2Cc3cc(OC)c(Cc4cc(OC)c(Cc5cc(OCCCCBr)c(Cc6cc(OC)c(Cc(c1)c(OCCCCBr)c2)cc6OC)cc5OCCCCBr)cc4OC)cc3OC
Title of publication	Two 2 : 3 copillar[5]arene constitutional isomers: syntheses, crystal structures and host-guest complexation of their derivatives with dicarboxylic acid sodium salts in water.
Authors of publication	Wei, Peifa; Yan, Xuzhou; Li, Jinying; Ma, Yingjie; Huang, Feihe
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2013
Journal volume	49
Journal issue	11
Pages of publication	1070 - 1072
a	11.9824 ± 0.001 Å
b	15.2216 ± 0.0009 Å
c	16.9837 ± 0.0012 Å
α	78.725 ± 0.006°
β	79.801 ± 0.007°
γ	89.345 ± 0.006°
Cell volume	2989 ± 0.4 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1665
Residual factor for significantly intense reflections	0.1494
Weighted residual factors for significantly intense reflections	0.3923
Weighted residual factors for all reflections included in the refinement	0.4189
Goodness-of-fit parameter for all reflections included in the refinement	1.63
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Duplicate of	7108819
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180238 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/24.	7112430.cif
111965	2014-04-28	cif/ (saulius@koala.ibt.lt) Merging information from the recently deposited Chem. Comm. duplicates into the original files, and marking the new files as duplicated. The reason why the duplicates were overlooked was the changed publication year, and missing DOIs in the older entries. Since now DOIs are always recorded, this problem should not arise in the future. The command to update COD files was: grep '^7' cod-title-duplicates-single-year-diff.lst \ \| xargs -i sh -c ' OLDID=$(echo {}\|awk "{print \$1}"); MAIN=$(echo $OLDID \| codid2file); NEWID=$(echo {}\|awk "{print \$2}"); DUPL=$(echo $NEWID \| codid2file); echo === {} ===; sed "s/data_${NEWID}/data_${OLDID}/" ${DUPL} \ \| cif_merge \ --override-tag _journal_name_full,_journal_year \ ${MAIN} - \ \| cif_filter --add-cif-header ${MAIN} \ \| sponge ${MAIN}; echo "_cod_duplicate_entry $OLDID" >> ${DUPL}' The 'cod-title-duplicates-single-year-diff.lst' file was produced from the previous COD database version by the followinf command: mysql -NB -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 abs(cast(d2.year as signed)-cast(d1.year as signed)) = 1 and d1.duplicateof is null and d1.duplicateof is null and d1.year >= 1970' (The last 'd1.duplicateof is null' is actually a mistake, it should have been 'd2.duplicateof is null', but the result should at this point be the same...).	7112430.cif
110080	2014-04-18	cif/ Adding structures of 7112430, 7112431 via cif-deposit CGI script.	7112430.cif