Crystallography Open Database

Information card for entry 1517118

Preview

Coordinates	1517118.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(c1F)=C(C#N)C#N)=C(C#N)C#N.Fc1c(c(F)c(F)c(c1F)=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
287519 (current)	2023-11-10	cod/ (saulius@tasmanijos-velnias) Marking up COD duplicates based on automatic matching in: Path: outputs/cod-new-duplicates-expanded.tsv Name: cod-new-duplicates-expanded.tsv Working Copy Root Path: /home/saulius/struct/COD-crude-data URL: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Relative URL: ^/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Repository Root: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data Repository UUID: f03e6fd5-de02-4a89-aa47-d94ad8425ebd Revision: 7431 Node Kind: file Schedule: normal Last Changed Author: saulius Last Changed Rev: 7431 Last Changed Date: 2023-11-10 16:55:42 +0200 (Fri, 10 Nov 2023) Text Last Updated: 2023-11-10 16:31:20 +0200 (Fri, 10 Nov 2023) Checksum: 0c965281867bf38581b3e32df20963a23950bd46	1517118.cif
176435	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.	1517118.cif
129076	2014-12-26	Fixing formulae and Z values for several entries	1517118.cif
120356	2014-07-14	cif/ Adding structures of 1517118 via cif-deposit CGI script.	1517118.cif