Crystallography Open Database

Information card for entry 4118544

Preview

Coordinates	4118544.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=CN3C)c3ccc(B(c4c(cc(cc4C)C)C)c4c(cc(cc4C)C)C)cc23)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	8.136 ± 0.002 Å
b	11.03 ± 0.003 Å
c	17.118 ± 0.004 Å
α	103.888 ± 0.003°
β	90.285 ± 0.003°
γ	101.735 ± 0.003°
Cell volume	1457.8 ± 0.6 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0322
Residual factor for significantly intense reflections	0.0272
Weighted residual factors for significantly intense reflections	0.0628
Weighted residual factors for all reflections included in the refinement	0.0653
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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.	4118544.cif
76084	2013-03-15	cif/ Adding structures of 4118544 via cif-deposit CGI script.	4118544.cif