Crystallography Open Database

Information card for entry 4110668

Preview

Coordinates	4110668.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C89 H62 Cl6 N2 P2 Pt2
Calculated formula	C89 H62 Cl6 N2 P2 Pt2
SMILES	[Pt]12(c3c(c4[n]1c(cc(c4)c1ccccc1)c1c2cc2c(c1)cccc2)cc1c(c3)cccc1)[P](C[P]([Pt]12c3c(c4[n]1c(c1c2cc2c(c1)cccc2)cc(c4)c1ccccc1)cc1c(c3)cccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	Structures, Photoluminescence, and Reversible Vapoluminescence Properties of Neutral Platinum(II) Complexes Containing Extended π-Conjugated Cyclometalated Ligands
Authors of publication	Steven C. F. Kui; Stephen Sin-Yin Chui; Chi-Ming Che; Nianyong Zhu
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	8297 - 8309
a	17.3 ± 0.004 Å
b	18.041 ± 0.004 Å
c	46.692 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	14573 ± 5 Å³
Cell temperature	253 ± 2 K
Ambient diffraction temperature	253 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0888
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1267
Weighted residual factors for all reflections included in the refinement	0.1742
Goodness-of-fit parameter for all reflections included in the refinement	1.114
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178877 (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 4/11/06.	4110668.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110668.cif
59485	2012-06-12	cif/ Adding structures of 4110668 via cif-deposit CGI script.	4110668.cif