Crystallography Open Database

Information card for entry 4103875

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Structure parameters

Formula	C42 H20 F6 N6 O2 S2
Calculated formula	C42 H20 F6 N6 O2 S2
SMILES	s1c(c2oc(nn2)c2ccc(C(F)(F)F)cc2)ccc1c1ccc(cc1)C(=C(C#N)\c1ccc(cc1)c1sc(cc1)c1oc(nn1)c1ccc(cc1)C(F)(F)F)\C#N
Title of publication	Synthesis, Structural Characterization, and Unusual Field-Effect Behavior of Organic Transistor Semiconductor Oligomers: Inferiority of Oxadiazole Compared with Other Electron-Withdrawing Subunits
Authors of publication	Taegweon Lee; Chad A. Landis; Bal Mukund Dhar; Byung Jun Jung; Jia Sun; Amy Sarjeant; Ho-Jin Lee; Howard E. Katz
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	1692 - 1705
a	7.0932 ± 0.0003 Å
b	11.9357 ± 0.0005 Å
c	20.7406 ± 0.0009 Å
α	98.387 ± 0.004°
β	98.331 ± 0.004°
γ	93.949 ± 0.004°
Cell volume	1711.56 ± 0.13 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 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 all reflections	0.1777
Residual factor for significantly intense reflections	0.0846
Weighted residual factors for significantly intense reflections	0.1388
Weighted residual factors for all reflections included in the refinement	0.1757
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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