Crystallography Open Database

Information card for entry 4089089

Preview

Coordinates	4089089.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H61 Cl4 Cu3 P4
Calculated formula	C80 H61 Cl4 Cu3 P4
SMILES	[C]1(#Cc2ccccc2)[Cu]2345[C](#Cc6ccccc6)[Cu]675[C](#Cc5ccccc5)[Cu]147[P](c1c(cccc1)[P]3(c1c(cccc1)[P]2(c1ccccc1)c1ccccc1)c1c(cccc1)[P]6(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl
Title of publication	Low-Nuclearity Alkynyl d10Clusters Supported by Chelating Multidentate Phosphines
Authors of publication	Belyaev, Andrey; Dau, Thuy Minh; Jänis, Janne; Grachova, Elena V.; Tunik, Sergey P.; Koshevoy, Igor O.
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	21
Pages of publication	3763
a	20.8225 ± 0.0017 Å
b	15.2006 ± 0.0013 Å
c	22.2802 ± 0.0018 Å
α	90°
β	103.128 ± 0.002°
γ	90°
Cell volume	6867.7 ± 1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
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	0.0596
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.1226
Weighted residual factors for all reflections included in the refinement	0.1298
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
237980 (current)	2019-11-24	cif/ Adding structures of 4089088, 4089089, 4089090, 4089091, 4089092, 4089093, 4089094, 4089095, 4089096, 4089097, 4089098, 4089099, 4089100, 4089101 via cif-deposit CGI script.	4089089.cif