Crystallography Open Database

Information card for entry 4087822

Preview

Coordinates	4087822.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H70 Cl2 Cu N2
Calculated formula	C44 H70 Cl2 Cu N2
SMILES	[Cu](Cl)=C1N(C=CN1c1c(cccc1C(CCC)CCC)C(CCC)CCC)c1c(cccc1C(CCC)CCC)C(CCC)CCC.ClCCCl
Title of publication	Development of N-Heterocyclic Carbene‒Copper Complexes for 1,3-Halogen Migration
Authors of publication	Schmid, Steven C.; Van Hoveln, Ryan; Rigoli, Jared W.; Schomaker, Jennifer M.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	16
Pages of publication	4164
a	12.008 ± 0.004 Å
b	18.286 ± 0.007 Å
c	21.544 ± 0.007 Å
α	65.84 ± 0.02°
β	82.773 ± 0.013°
γ	84.096 ± 0.011°
Cell volume	4275 ± 3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100.01 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	0.0748
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.0818
Weighted residual factors for all reflections included in the refinement	0.092
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation probe	x-ray
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
237026 (current)	2019-11-24	cif/ Adding structures of 4087822 via cif-deposit CGI script.	4087822.cif