Crystallography Open Database

Information card for entry 4124827

Preview

Coordinates	4124827.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H58 Si2
Calculated formula	C56 H58 Si2
SMILES	[Si](C(C)C)(C(C)C)(C(C)C)C#Cc1c2ccccc2c2c3c(c4ccccc4c13)c1c3c(c(c4c5c(c2c14)cccc5)C#C[Si](C(C)C)(C(C)C)C(C)C)cccc3
Title of publication	Synthesis, Molecular Packing, and Thin Film Transistors of Dibenzo[a,m]rubicenes.
Authors of publication	Gu, Xiao; Xu, Xiaomin; Li, Huiyan; Liu, Zhifeng; Miao, Qian
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	51
Pages of publication	16203 - 16208
a	13.4961 ± 0.0007 Å
b	13.5842 ± 0.0007 Å
c	15.511 ± 0.0012 Å
α	109.1 ± 0.001°
β	91.269 ± 0.002°
γ	117.72 ± 0.001°
Cell volume	2326.5 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1847
Residual factor for significantly intense reflections	0.104
Weighted residual factors for significantly intense reflections	0.2997
Weighted residual factors for all reflections included in the refinement	0.3654
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
173461 (current)	2016-01-05	cif/ Adding structures of 4124827 via cif-deposit CGI script.	4124827.cif