Crystallography Open Database

Information card for entry 4124828

Preview

Coordinates	4124828.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5,14-di(trimethylsilylethynyl)dibenzo[a,m]rubicene
Formula	C44 H34 Si2
Calculated formula	C44 H34 Si2
SMILES	[Si](C)(C)(C)C#Cc1c2ccccc2c2c3c(c4ccccc4c13)c1c3c(c(c4c5c(c2c14)cccc5)C#C[Si](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	23.848 ± 0.003 Å
b	19.628 ± 0.003 Å
c	7.4604 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	3492.1 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.1532
Residual factor for significantly intense reflections	0.0673
Weighted residual factors for significantly intense reflections	0.1331
Weighted residual factors for all reflections included in the refinement	0.1873
Goodness-of-fit parameter for all reflections included in the refinement	0.956
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
173462 (current)	2016-01-05	cif/ Adding structures of 4124828 via cif-deposit CGI script.	4124828.cif