Crystallography Open Database

Information card for entry 4134020

Preview

Coordinates	4134020.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[K(222C)][(Mesdmx)Cu2(NC6H4OMe)]
Formula	C94 H107 Cu2 K N7 O8
Calculated formula	C94 H107 Cu2 K N7 O8
SMILES	[Cu]123[Cu]4([n]5c(=C(c6c7Oc8c(C(=c9[n]1c(cc9)c1c(cc(cc1C)C)C)c1n2c(cc1)c1c(cc(cc1C)C)C)cccc8C(C)(C)c7ccc6)c1n4c(cc1)c1c(cc(cc1C)C)C)ccc5c1c(cc(cc1C)C)C)N3c1ccc(OC)cc1.[K]1234567[O]8CC[N]96CC[O]4CC[O]5CC[N]7(CC[O]1CC8)CC[O]3CC[O]2CC9
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	17.7584 ± 0.0002 Å
b	26.265 ± 0.0003 Å
c	24.6763 ± 0.0003 Å
α	90°
β	105.261 ± 0.0012°
γ	90°
Cell volume	11103.8 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0802
Residual factor for significantly intense reflections	0.0639
Weighted residual factors for significantly intense reflections	0.1715
Weighted residual factors for all reflections included in the refinement	0.1836
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	4134020.cif