Crystallography Open Database

Information card for entry 7234187

Preview

Coordinates	7234187.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H48 F4 N2 Si2
Calculated formula	C42 H48 F4 N2 Si2
SMILES	[Si](C#Cc1c2c(c(c3cc4c(c(c(c(c4cc13)F)F)F)F)C#C[Si](C(C)C)(C(C)C)C(C)C)cc1c(nccn1)c2)(C(C)C)(C(C)C)C(C)C
Title of publication	Tuning the ambipolar charge transport properties of N-heteropentacenes by their frontier molecular orbital energy levels
Authors of publication	Ke Liu; Cheng-Li Song; Ye-Cheng Zhou; Xing-Yu Zhou; Xiao-Jun Pan; Lu-Ya Cao; Cheng Zhang; Yu Liu; Xiong Gong; Hao-Li Zhang
Journal of publication	Journal of Materials Chemistry C
Year of publication	2015
Journal volume	3
Pages of publication	4188 - 4196
a	7.662 ± 0.002 Å
b	7.788 ± 0.002 Å
c	17.071 ± 0.005 Å
α	77.759 ± 0.005°
β	88.811 ± 0.006°
γ	83.896 ± 0.006°
Cell volume	989.8 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0956
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for significantly intense reflections	0.1487
Weighted residual factors for all reflections included in the refinement	0.1759
Goodness-of-fit parameter for all reflections included in the refinement	0.978
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
218871 (current)	2019-09-26	cif/ Adding structures of 7234186, 7234187, 7234188 via cif-deposit CGI script.	7234187.cif