Crystallography Open Database

Information card for entry 4333159

Preview

Coordinates	4333159.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H34 Cl2 N4 O5 Pt
Calculated formula	C39 H34 Cl2 N4 O5 Pt
SMILES	c1cccc2c3ccc(cc3[Pt]3([n]12)OC(=CC(=[O]3)C)C)c1nnc(c2ccc(cc2)N(c2ccc(cc2)OC)c2ccc(cc2)OC)o1.C(Cl)Cl
Title of publication	Phosphorescent Platinum(II) Complexes Derived from Multifunctional Chromophores: Synthesis, Structures, Photophysics, and Electroluminescence
Authors of publication	He, Ze; Wong, Wai-Yeung; Yu, Xiaoming; Kwok, Hoi-Sing; Lin, Zhenyang
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	26
Pages of publication	10922 - 10937
a	10.8475 ± 0.0004 Å
b	18.5133 ± 0.0007 Å
c	19.3 ± 0.0008 Å
α	102.646 ± 0.001°
β	100.284 ± 0.001°
γ	93.157 ± 0.001°
Cell volume	3703.2 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0459
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0899
Weighted residual factors for all reflections included in the refinement	0.0969
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
179434 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/31.	4333159.cif
98813	2014-01-30	cif/ Adding structures of 4333159 via cif-deposit CGI script.	4333159.cif