Crystallography Open Database

Information card for entry 4123830

Preview

Coordinates	4123830.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	mu_09_128
Chemical name	mu_09_128
Formula	C67 H91 Cl2 Cu2 F3 N4 O3 S
Calculated formula	C67 H91 Cl2 Cu2 F3 N4 O3 S
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	12.3797 ± 0.0009 Å
b	15.7949 ± 0.001 Å
c	34.928 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	6829.7 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0572
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1099
Weighted residual factors for all reflections included in the refinement	0.1164
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4123830.cif
139296	2015-06-18	cif/ Adding structures of 4123830 via cif-deposit CGI script.	4123830.cif