Crystallography Open Database

Information card for entry 4510946

Preview

Coordinates	4510946.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H12 B F5 N6 O
Calculated formula	C30 H12 B F5 N6 O
SMILES	Fc1c(O[B]23[n]4c5=Nc6n3c(N=c3n2c(=Nc4c2c5cccc2)c2ccccc32)c2ccccc62)c(F)c(F)c(F)c1F
Title of publication	Fluorinated Phenoxy Boron Subphthalocyanines in Organic Light-Emitting Diodes
Authors of publication	Morse, Graham E.; Helander, Michael G.; Maka, Jozef F.; Lu, Zheng-Hong; Bender, Timothy P.
Journal of publication	ACS Applied Materials & Interfaces
Year of publication	2010
Journal volume	2
Journal issue	7
Pages of publication	1934
a	19.7225 ± 0.0004 Å
b	10.3637 ± 0.0003 Å
c	23.4591 ± 0.0006 Å
α	90°
β	93.387 ± 0.0015°
γ	90°
Cell volume	4786.6 ± 0.2 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0674
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1048
Weighted residual factors for all reflections included in the refinement	0.1205
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
179656 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/09.	4510946.cif
114437	2014-05-24	cif/ Adding structures of 4510946 via cif-deposit CGI script.	4510946.cif