Crystallography Open Database

Information card for entry 4084735

Preview

Coordinates	4084735.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H60 N4 Os P2
Calculated formula	C40 H60 N4 Os P2
SMILES	[OsH]12([P](C(C)C)(C(C)C)C(C)C)([P](C(C)C)(C(C)C)C(C)C)=C3N(c4ccccc4N3C)c3c1c(N1C=2N(c2c1cccc2)C)ccc3
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	15.091 ± 0.005 Å
b	16.749 ± 0.005 Å
c	15.335 ± 0.005 Å
α	90°
β	92.462 ± 0.004°
γ	90°
Cell volume	3872 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0829
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.0842
Weighted residual factors for all reflections included in the refinement	0.0936
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
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.	4084735.cif
126806	2014-11-11	cif/ Adding structures of 4084733, 4084734, 4084735, 4084736, 4084737 via cif-deposit CGI script.	4084735.cif