Crystallography Open Database

Information card for entry 1546310

Preview

Coordinates	1546310.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H58 Cl2 N2 Ni O2 S6
Calculated formula	C60 H58 Cl2 N2 Ni O2 S6
SMILES	[Ni]123Oc4ccc(c5sc(cc5)c5sc(c6sccc6)c(CCCC)c5CCCC)cc4C=[N]2CC(C)(C)C[N]3=Cc2c(ccc(c2)c2sc(cc2)c2sc(c(c2CCCC)CCCC)c2sccc2)O1.ClCCl
Title of publication	Effect of Conjugation Length and Metal-Backbone Interactions on Charge Transport Properties of Conducting Metallopolymers
Authors of publication	Nguyen, Minh T.; Jones, Richard A.; Holliday, Bradley
Journal of publication	Polym. Chem.
Year of publication	2017
a	8.868 ± 0.002 Å
b	19.809 ± 0.005 Å
c	33.077 ± 0.009 Å
α	90°
β	102.154 ± 0.007°
γ	90°
Cell volume	5680 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0958
Residual factor for significantly intense reflections	0.0945
Weighted residual factors for significantly intense reflections	0.2432
Weighted residual factors for all reflections included in the refinement	0.2444
Goodness-of-fit parameter for all reflections included in the refinement	1.216
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
197801 (current)	2017-06-14	cif/ Adding structures of 1546308, 1546309, 1546310, 1546311, 1546312 via cif-deposit CGI script.	1546310.cif