Crystallography Open Database

Information card for entry 4118545

Preview

Coordinates	4118545.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H37 B N2 O2 Pt
Calculated formula	C33 H37 B N2 O2 Pt
SMILES	[Pt]12(=C3N(C)C=CN3c3c2ccc(B(c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)c3)OC(=CC(=[O]1)C)C
Title of publication	Highly Efficient Blue Phosphorescence from Triarylboron-Functionalized Platinum(II) Complexes of N-Heterocyclic Carbenes
Authors of publication	Zachary M. Hudson; Christina Sun; Michael G. Helander; Yi-Lu Chang; Zheng-Hong Lu; Suning Wang
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	13930 - 13933
a	17.45 ± 0.003 Å
b	12.563 ± 0.002 Å
c	13.497 ± 0.002 Å
α	90°
β	97.853 ± 0.003°
γ	90°
Cell volume	2931.1 ± 0.8 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 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	0.175
Residual factor for significantly intense reflections	0.0593
Weighted residual factors for significantly intense reflections	0.072
Weighted residual factors for all reflections included in the refinement	0.1
Goodness-of-fit parameter for all reflections included in the refinement	0.938
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
178956 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/85.	4118545.cif
76085	2013-03-15	cif/ Adding structures of 4118545 via cif-deposit CGI script.	4118545.cif