Crystallography Open Database

Information card for entry 1506850

Preview

Coordinates	1506850.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88 H108 F8 N8 O4 S16
Calculated formula	C88 H108 F8 N8 O4 S16
SMILES	C1COCCOCCSC2=C(SC(=C3SC(=C(S3)SCCCCCCCCCC)SCCCCCCCCCC)S2)SCCOCCOCCSC2=C(S1)SC(=C1SC(=C(S1)SCCCCCCCCCC)SCCCCCCCCCC)S2.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
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.	1506850.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506850.cif
86277	2013-05-20	smi/1 Adding SMILES of different N-containing compounds in subdir 1	1506850.cif
51490	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506850 via cif-deposit CGI script.	1506850.cif