Crystallography Open Database

Information card for entry 4134016

Preview

Coordinates	4134016.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(Mesdmx)Cu2(NC6H4OMe)
Formula	C84 H91 Cu2 N5 O4
Calculated formula	C84 H91 Cu2 N5 O4
Title of publication	Electronic Structures and Reactivity Profiles of Aryl Nitrenoid-Bridged Dicopper Complexes.
Authors of publication	Carsch, Kurtis M.; Lukens, James T.; DiMucci, Ida M.; Iovan, Diana A.; Zheng, Shao-Liang; Lancaster, Kyle M.; Betley, Theodore A.
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	12.304 ± 0.003 Å
b	16.241 ± 0.004 Å
c	18.007 ± 0.005 Å
α	92.531 ± 0.004°
β	92.075 ± 0.005°
γ	92.793 ± 0.005°
Cell volume	3587.9 ± 1.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.1282
Residual factor for significantly intense reflections	0.0679
Weighted residual factors for significantly intense reflections	0.1607
Weighted residual factors for all reflections included in the refinement	0.1948
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
247152 (current)	2020-01-24	cif/ Adding structures of 4134015, 4134016, 4134017, 4134018, 4134019, 4134020, 4134021, 4134022, 4134023, 4134024, 4134025, 4134026, 4134027, 4134028, 4134029, 4134030 via cif-deposit CGI script.	4134016.cif