Crystallography Open Database

Information card for entry 4110664

Preview

Coordinates	4110664.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H28 Br Cl4 N O Pt S
Calculated formula	C35 H28 Br Cl4 N O Pt S
SMILES	[Pt]12(c3cc4ccccc4cc3c3[n]1c(cc(c3)c1ccc(Br)cc1)c1c2cc2ccccc2c1)[S](=O)(C)C.C(Cl)Cl.C(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	14.94 ± 0.003 Å
b	21.964 ± 0.004 Å
c	10.23 ± 0.002 Å
α	90°
β	91.19 ± 0.03°
γ	90°
Cell volume	3356.2 ± 1.1 Å³
Cell temperature	253 ± 2 K
Ambient diffraction temperature	253 ± 2 K
Number of distinct elements	8
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	0.0475
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0946
Weighted residual factors for all reflections included in the refinement	0.1106
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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.	4110664.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110664.cif
59480	2012-06-12	cif/ Adding structures of 4110664 via cif-deposit CGI script.	4110664.cif