Crystallography Open Database

Information card for entry 7056252

Preview

Coordinates	7056252.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H60 B2 F4 N4 O2 S2
Calculated formula	C56 H60 B2 F4 N4 O2 S2
SMILES	[B]1(F)([n]2c(C)ccc2=C(c2ccc(C)n12)c1sc(cc1)C#Cc1c(OC[C@@H](CC)CCCC)cc(C#Cc2sc(C3=c4ccc(C)[n]4[B](F)(F)n4c3ccc4C)cc2)c(OC[C@H](CC)CCCC)c1)F
Title of publication	A New Rod-Shaped BODIPY-Acetylene Molecule for Solution-Processed Semiconducting Microribbons in N-Channel Organic Field-Effect Transistors
Authors of publication	Ozdemir, Mehmet; Choi, Donghee; Zorlu, Yunus; Cosut, Bunyemin; Kim, Hyungsug; Kim, Choongik; Usta, Hakan
Journal of publication	New J. Chem.
Year of publication	2017
a	10.1366 ± 0.0012 Å
b	10.928 ± 0.0012 Å
c	12.6758 ± 0.0014 Å
α	66.265 ± 0.007°
β	87.951 ± 0.007°
γ	81.738 ± 0.007°
Cell volume	1271.6 ± 0.3 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.16
Residual factor for significantly intense reflections	0.086
Weighted residual factors for all reflections	0.2739
Weighted residual factors for significantly intense reflections	0.2139
Weighted residual factors for all reflections included in the refinement	0.2344
Goodness-of-fit parameter for all reflections included in the refinement	0.9462
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
197035 (current)	2017-05-30	cif/ Adding structures of 7056252 via cif-deposit CGI script.	7056252.cif