Crystallography Open Database

Information card for entry 4123829

Preview

Coordinates	4123829.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	AMS2033
Chemical name	AMS2033
Formula	C61 H77 Cu2 D6 F3 N4 O3 S
Calculated formula	C61 H77 Cu2 D6 F3 N4 O3 S
SMILES	C1(=[Cu]2[Cu](=C3N(CCN3c3c(cccc3C(C)C)C(C)C)c3c(cccc3C(C)C)C(C)C)[H]2)N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.c1([2H])c([2H])c([2H])c([2H])c([2H])c1[2H].C(F)(F)(F)S(=O)(=O)[O-]
Title of publication	Mechanism of Copper-Catalyzed Hydroalkylation of Alkynes: An Unexpected Role of Dinuclear Copper Complexes.
Authors of publication	Suess, Alison M.; Uehling, Mycah R.; Kaminsky, Werner; Lalic, Gojko
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	24
Pages of publication	7747 - 7753
a	10.6155 ± 0.0016 Å
b	16.2 ± 0.0019 Å
c	18.744 ± 0.003 Å
α	77.434 ± 0.009°
β	78.685 ± 0.01°
γ	76.387 ± 0.009°
Cell volume	3021.9 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2103
Residual factor for significantly intense reflections	0.088
Weighted residual factors for significantly intense reflections	0.1645
Weighted residual factors for all reflections included in the refinement	0.2076
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
140121 (current)	2015-07-05	cif/ Updating files of 4123829, 4123830, 4123831, 4123832 Original log message: Adding full bibliography for 4123829--4123832.cif.	4123829.cif
139295	2015-06-18	cif/ Adding structures of 4123829 via cif-deposit CGI script.	4123829.cif