Crystallography Open Database

Information card for entry 7234188

Preview

Coordinates	7234188.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H48 Cl4 N2 Si2
Calculated formula	C42 H48 Cl4 N2 Si2
SMILES	c1(c(c(c(c2c1cc1c(c(c3c(c1C#C[Si](C(C)C)(C(C)C)C(C)C)cc1c(nccn1)c3)C#C[Si](C(C)C)(C(C)C)C(C)C)c2)Cl)Cl)Cl)Cl
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	7.925 ± 0.003 Å
b	15.284 ± 0.006 Å
c	17.503 ± 0.006 Å
α	99.8 ± 0.017°
β	90.499 ± 0.017°
γ	90.132 ± 0.015°
Cell volume	2089 ± 1.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1969
Residual factor for significantly intense reflections	0.138
Weighted residual factors for significantly intense reflections	0.3565
Weighted residual factors for all reflections included in the refinement	0.3891
Goodness-of-fit parameter for all reflections included in the refinement	1.295
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.	7234188.cif