Crystallography Open Database

Information card for entry 4087783

Preview

Coordinates	4087783.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H104 Cl2 Cu10 N4
Calculated formula	C68 H104 Cl2 Cu10 N4
SMILES	c12[c]3(cccc1)[Cu]14([N](C)(C)CC[N]1(C)C)[Cu]15(Cl)[Cu]67834[Cu]349%10%11[Cu]%12%13%14%156[C]6(=[C](c%16[c]3(cccc%16)[Cu]3%16%179%13[c]9%13c([C](=[C]%18(CCC)[Cu]%16(Cl)([Cu]%163%13[N](C)(C)CC[N]%16(C)C)[Cu]3%11%15%17%18[C]%12(=[C]3(c3[c]74cccc3)CCC)CCC)CCC)cccc9)(CCC)[Cu]58%10%146[C]1(=[C]2CCC)CCC)CCC
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	12.998 ± 0.0004 Å
b	15.8415 ± 0.0005 Å
c	18.0179 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3710 ± 0.2 Å³
Cell temperature	180 ± 0.1 K
Ambient diffraction temperature	180 ± 0.1 K
Number of distinct elements	5
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0563
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.0956
Weighted residual factors for all reflections included in the refinement	0.1042
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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.	4087783.cif