Crystallography Open Database

Information card for entry 4124831

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Coordinates	4124831.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5,14-di(t-butyldimethylsilylethynyl)dibenzo[a,m]rubicene
Formula	C50 H46 Si2
Calculated formula	C50 H46 Si2
SMILES	C[Si](C)(C(C)(C)C)C#Cc1c2ccccc2c2c3c4ccccc4c4c(C#C[Si](C)(C)C(C)(C)C)c5ccccc5c(c5c6ccccc6c1c25)c34
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	21.236 ± 0.004 Å
b	24.857 ± 0.005 Å
c	7.6161 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	4020.3 ± 1.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.171
Residual factor for significantly intense reflections	0.0572
Weighted residual factors for significantly intense reflections	0.1168
Weighted residual factors for all reflections included in the refinement	0.1704
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
173465 (current)	2016-01-05	cif/ Adding structures of 4124831 via cif-deposit CGI script.	4124831.cif