Crystallography Open Database

Information card for entry 4510945

Preview

Coordinates	4510945.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H5 B F12 N6 O
Calculated formula	C30 H5 B F12 N6 O
SMILES	Fc1c2c3n4c(N=c5n6c(=Nc7[n](c(=N3)c3c7c(F)c(F)c(F)c3F)[B]46Oc3ccccc3)c3c5c(F)c(F)c(F)c3F)c2c(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	11.5399 ± 0.0007 Å
b	10.634 ± 0.0004 Å
c	21.9972 ± 0.0013 Å
α	90°
β	99.799 ± 0.002°
γ	90°
Cell volume	2660 ± 0.2 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1473
Residual factor for significantly intense reflections	0.0652
Weighted residual factors for significantly intense reflections	0.135
Weighted residual factors for all reflections included in the refinement	0.1709
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	4510945.cif
114436	2014-05-24	cif/ Adding structures of 4510945 via cif-deposit CGI script.	4510945.cif