Crystallography Open Database

Information card for entry 4132519

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Coordinates	4132519.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H66 P4 Ru Si2
Calculated formula	C70 H66 P4 Ru Si2
SMILES	C(#CC#CC#C[Si](C)(C)C)[Ru]12([P](c3ccccc3)(CC[P]1(c1ccccc1)c1ccccc1)c1ccccc1)(C#CC#CC#C[Si](C)(C)C)[P](c1ccccc1)(c1ccccc1)CC[P]2(c1ccccc1)c1ccccc1
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	10.1725 ± 0.001 Å
b	11.8432 ± 0.0012 Å
c	13.0967 ± 0.0013 Å
α	87.134 ± 0.001°
β	83.968 ± 0.001°
γ	79.187 ± 0.001°
Cell volume	1540.5 ± 0.3 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0238
Residual factor for significantly intense reflections	0.0221
Weighted residual factors for significantly intense reflections	0.0557
Weighted residual factors for all reflections included in the refinement	0.057
Goodness-of-fit parameter for all reflections included in the refinement	1.0504
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
242489 (current)	2019-11-26	cif/ Adding structures of 4132519 via cif-deposit CGI script.	4132519.cif