Crystallography Open Database

Information card for entry 4123831

Preview

Coordinates	4123831.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Mu_09_130
Chemical name	Mu_09_130_0ma
Formula	C38 H51 Cu N2
Calculated formula	C38 H51 Cu N2
SMILES	C(=C\CCCc1ccccc1)/[Cu]=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
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	10.2769 ± 0.0009 Å
b	15.7138 ± 0.0013 Å
c	10.6026 ± 0.0009 Å
α	90°
β	102.538 ± 0.005°
γ	90°
Cell volume	1671.4 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0444
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0656
Weighted residual factors for all reflections included in the refinement	0.0698
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
140121 (current)	2015-07-05	cif/ Updating files of 4123829, 4123830, 4123831, 4123832 Original log message: Adding full bibliography for 4123829--4123832.cif.	4123831.cif
139297	2015-06-18	cif/ Adding structures of 4123831 via cif-deposit CGI script.	4123831.cif