Crystallography Open Database

Information card for entry 4132520

Preview

Coordinates	4132520.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H72 Au2 Cl8 N4 P4 Ru
Calculated formula	C74 H72 Au2 Cl8 N4 P4 Ru
SMILES	c1(ccccc1)[P]1(c2ccccc2)CC[P]([Ru]21([P](c1ccccc1)(c1ccccc1)CC[P]2(c1ccccc1)c1ccccc1)(C#CC#C[Au]=C1N(C)C=CN1C)C#CC#C[Au]=C1N(C=CN1C)C)(c1ccccc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
Title of publication	"Doping" of Polyyne with an Organometallic Fragment Leads to Highly Conductive Metallapolyyne Molecular Wire.
Authors of publication	Tanaka, Yuya; Kato, Yuya; Tada, Tomofumi; Fujii, Shintaro; Kiguchi, Manabu; Akita, Munetaka
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	32
Pages of publication	10080 - 10084
a	28.328 ± 0.003 Å
b	17.7028 ± 0.0017 Å
c	17.0686 ± 0.0016 Å
α	90°
β	120.73 ± 0.001°
γ	90°
Cell volume	7357.7 ± 1.3 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0696
Residual factor for significantly intense reflections	0.0537
Weighted residual factors for significantly intense reflections	0.1481
Weighted residual factors for all reflections included in the refinement	0.1613
Goodness-of-fit parameter for all reflections included in the refinement	1.0479
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
242490 (current)	2019-11-26	cif/ Adding structures of 4132520 via cif-deposit CGI script.	4132520.cif