Crystallography Open Database

Information card for entry 4084734

Preview

Coordinates	4084734.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H73 B F4 N4 Os P2
Calculated formula	C52 H73 B F4 N4 Os P2
SMILES	[OsH2]12([P](C(C)C)(C(C)C)C(C)C)([P](C(C)C)(C(C)C)C(C)C)=C3N(C)c4ccccc4N3c3c1c(N1C=2N(c2c1cccc2)C)ccc3.[B](F)(F)(F)[F-].c1ccccc1.c1ccccc1
Title of publication	CCC‒Pincer‒NHC Osmium Complexes: New Types of Blue-Green Emissive Neutral Compounds for Organic Light-Emitting Devices (OLEDs)
Authors of publication	Alabau, Roberto G.; Eguillor, Beatriz; Esler, Jim; Esteruelas, Miguel A.; Oliván, Montserrat; Oñate, Enrique; Tsai, Jui-Yi; Xia, Chuanjun
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	19
Pages of publication	5582
a	10.5475 ± 0.0004 Å
b	13.3567 ± 0.0006 Å
c	18.3539 ± 0.0008 Å
α	105.989 ± 0.001°
β	92.082 ± 0.001°
γ	97.015 ± 0.001°
Cell volume	2460.41 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0364
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0625
Weighted residual factors for all reflections included in the refinement	0.0652
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
178736 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/47.	4084734.cif
126806	2014-11-11	cif/ Adding structures of 4084733, 4084734, 4084735, 4084736, 4084737 via cif-deposit CGI script.	4084734.cif