Crystallography Open Database

Information card for entry 4087785

Preview

Coordinates	4087785.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H116 Cl4 Cu10 N4
Calculated formula	C60 H116 Cl4 Cu10 N4
SMILES	[Cu]1234([Cu]56([Cu]781([Cu]19%10%115[Cu]5%12%137[Cu]7%14%15%161[Cu]195([Cu]59%14([Cu]%147([Cu]75([Cl]%14)([Cl]9)[N](CC[N]7(C)C)(C)C)[C]%15(=C(C(=[C]6%10CCC)CCC)CCC)CCC)[C]1(=C(C(=[C]%13%16CCC)CCC)CCC)CCC)[C]%11(=C(C(=[C]8%12CCC)CCC)CCC)CCC)[Cl]2)[Cl]3)[N](C)(C)CC[N]4(C)C
Title of publication	Well-Defined Butadienyl Organocopper(I) Aggregates from Zirconacyclopentadienes and CuCl: Synthesis and Structural Characterization
Authors of publication	Liu, Liang; Geng, Weizhi; Yang, Qi; Zhang, Wen-Xiong; Xi, Zhenfeng
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	17
Pages of publication	4198
a	16.307 ± 0.003 Å
b	13.054 ± 0.002 Å
c	35.207 ± 0.006 Å
α	90°
β	100.552 ± 0.002°
γ	90°
Cell volume	7368 ± 2 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 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	0.0986
Residual factor for significantly intense reflections	0.0836
Weighted residual factors for significantly intense reflections	0.2124
Weighted residual factors for all reflections included in the refinement	0.2263
Goodness-of-fit parameter for all reflections included in the refinement	1.168
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
237002 (current)	2019-11-24	cif/ Adding structures of 4087783, 4087784, 4087785, 4087786 via cif-deposit CGI script.	4087785.cif