Crystallography Open Database

Information card for entry 1513254

Preview

Coordinates	1513254.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88 H108 F8 N8 O4 S16
Calculated formula	C88 H108 F8 N8 O4 S16
SMILES	C1OCCSC2=C(SC(S2)=C2SC(=C(S2)SCCCCCCCCCC)SCCCCCCCCCC)SCCOCCOCCSC2=C(SC(S2)=C2SC(=C(S2)SCCCCCCCCCC)SCCCCCCCCCC)SCCOC1.FC1C(C(F)=C(F)C(C=1F)=C(C#N)C#N)=C(C#N)C#N.FC1C(C(F)=C(F)C(C=1F)=C(C#N)C#N)=C(C#N)C#N
Title of publication	Langmuir−Blodgett Films of Amphiphilic Bis(tetrathiafulvalene) Macrocycles with Four Alkyl Chains
Authors of publication	Akutagawa, Tomoyuki; Kakiuchi, Keiko; Hasegawa, Tatsuo; Nakamura, Takayoshi; Christensen, Christian A.; Becher, Jan
Journal of publication	Langmuir
Year of publication	2004
Journal volume	20
Journal issue	10
Pages of publication	4187
a	10.3053 ± 0.0001 Å
b	15.147 ± 0.001 Å
c	17.1861 ± 0.0001 Å
α	101.277 ± 0.0005°
β	106.609 ± 0.0003°
γ	103.697 ± 0.003°
Cell volume	2395.7 ± 0.17 Å³
Cell temperature	103.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.056
Weighted residual factors for all reflections included in the refinement	0.094
Goodness-of-fit parameter for all reflections included in the refinement	1.15
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Duplicate of	1506850
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.	1513254.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.	1513254.cif
108723	2014-04-03	cif/1 Fixing formula and Z values	1513254.cif
99175	2014-01-30	cif/ Adding structures of 1513254 via cif-deposit CGI script.	1513254.cif