Crystallography Open Database

Information card for entry 4116214

Preview

Coordinates	4116214.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H32 Cl2 P2 Pd2 S6
Calculated formula	C48 H32 Cl2 P2 Pd2 S6
SMILES	c12c(cc(s1)c1sccc1)[P](c1ccccc1)(c1ccccc1)[Pd]1(c3ccsc23)[Cl][Pd]2(c3ccsc3c3c(cc(c4sccc4)s3)[P]2(c2ccccc2)c2ccccc2)[Cl]1
Title of publication	Electropolymerization of a Cyclometalated Terthiophene: A Hybrid Material with a Palladium-Carbon Bond to the Backbone
Authors of publication	Olivier Clot; Michael O. Wolf; Brian O. Patrick
Journal of publication	Journal of the American Chemical Society
Year of publication	2000
Journal volume	122
Pages of publication	10456 - 10457
a	16.0489 ± 0.0005 Å
b	9.4521 ± 0.0003 Å
c	15.9728 ± 0.0006 Å
α	90°
β	116.707 ± 0.002°
γ	90°
Cell volume	2164.51 ± 0.13 Å³
Cell temperature	173.2 K
Ambient diffraction temperature	173.2 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	0.0452
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for all reflections	0.0764
Weighted residual factors for all reflections included in the refinement	0.0764
Goodness-of-fit parameter for all reflections	1.082
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4116214.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116214.cif
70795	2013-01-05	cif/ Adding structures of 4116214 via cif-deposit CGI script.	4116214.cif