Crystallography Open Database

Information card for entry 4134017

Preview

Coordinates	4134017.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(Mesdmx)Cu2(3,5-CF3C6H3)
Formula	C77 H67 Cu2 F6 N5 O
Calculated formula	C77 H67 Cu2 F6 N5 O
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	23.7718 ± 0.0017 Å
b	21.0479 ± 0.0014 Å
c	17.5589 ± 0.0012 Å
α	90°
β	113.565 ± 0.001°
γ	90°
Cell volume	8052.9 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0536
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0971
Weighted residual factors for all reflections included in the refinement	0.1034
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.41328 Å
Diffraction radiation type	synchrotron
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.	4134017.cif