Crystallography Open Database

Information card for entry 4134018

Preview

Coordinates	4134018.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(tBudmx)Cu2(NC6H4OMe)
Formula	C59.75 H70.62 Cu2 N5.88 O2.5
Calculated formula	C59.75 H70.625 Cu2 N5.875 O2.5
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	21.9597 ± 0.0005 Å
b	22.7867 ± 0.0005 Å
c	21.3984 ± 0.0005 Å
α	90°
β	92.534 ± 0.002°
γ	90°
Cell volume	10697.1 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.1462
Residual factor for significantly intense reflections	0.0988
Weighted residual factors for significantly intense reflections	0.2228
Weighted residual factors for all reflections included in the refinement	0.256
Goodness-of-fit parameter for all reflections included in the refinement	1.147
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.	4134018.cif