Crystallography Open Database

Information card for entry 4516603

Preview

Coordinates	4516603.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H94 N8 O4 Si
Calculated formula	C72 H94 N8 O4 Si
SMILES	[Si]123(n4c5=Nc6[n]3c(=Nc3c7c(c(N=c8[n]2c(N=c4c2c5cccc2)c2c8cccc2)n13)cccc7)c1c6cccc1)(OC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
Title of publication	Solution-Processable Silicon Phthalocyanines in Electroluminescent and Photovoltaic Devices.
Authors of publication	Zysman-Colman, Eli; Ghosh, Sanjay S.; Xie, Guohua; Varghese, Shinto; Chowdhury, Mithun; Sharma, Nidhi; Cordes, David B.; Slawin, Alexandra M. Z.; Samuel, Ifor D. W.
Journal of publication	ACS applied materials & interfaces
Year of publication	2016
Journal volume	8
Journal issue	14
Pages of publication	9247 - 9253
a	9.1436 ± 0.0015 Å
b	12.0015 ± 0.0017 Å
c	15.84 ± 0.003 Å
α	67.934 ± 0.009°
β	82.349 ± 0.012°
γ	77.354 ± 0.012°
Cell volume	1569.3 ± 0.5 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 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	0.055
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.1031
Weighted residual factors for all reflections included in the refinement	0.1107
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
239400 (current)	2019-11-24	cif/ Adding structures of 4516603, 4516604 via cif-deposit CGI script.	4516603.cif