Crystallography Open Database

Information card for entry 4134015

Preview

Structure parameters

Chemical name	(Mesdmx)Cu2(NCMe)2
Formula	C79 H83 Cu2 N7 O2
Calculated formula	C79 H83 Cu2 N7 O2
SMILES	[Cu]1([n]2c(=C(c3n1c(cc3)c1c(cc(cc1C)C)C)c1cccc3c1Oc1c(C3(C)C)cccc1C1=c3[n]([Cu](n4c1ccc4c1c(cc(cc1C)C)C)[N]#CC)c(cc3)c1c(cc(cc1C)C)C)ccc2c1c(cc(cc1C)C)C)[N]#CC.O(CC)CC.N#CC
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	17.5563 ± 0.0012 Å
b	19.7585 ± 0.0014 Å
c	20.6328 ± 0.0014 Å
α	90°
β	111.704 ± 0.002°
γ	90°
Cell volume	6649.8 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0723
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.0993
Weighted residual factors for all reflections included in the refinement	0.1105
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4134015.cif
247152	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.	4134015.cif