Crystallography Open Database

Information card for entry 1569981

Preview

Coordinates	1569981.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(EMind)LCu(N3Ad)
Formula	C83 H116 Cu F6 N5 O2
Calculated formula	C83 H116 Cu F6 N5 O2
Title of publication	Nitrene transfer from a sterically confined copper nitrenoid dipyrrin complex.
Authors of publication	Carsch, Kurtis M.; North, Sasha C.; DiMucci, Ida M.; Iliescu, Andrei; Vojáčková, Petra; Khazanov, Thomas; Zheng, Shao-Liang; Cundari, Thomas R.; Lancaster, Kyle M.; Betley, Theodore A.
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	39
Pages of publication	10847 - 10860
a	10.531 ± 0.003 Å
b	28.389 ± 0.009 Å
c	26.123 ± 0.013 Å
α	90°
β	98.954 ± 0.017°
γ	90°
Cell volume	7715 ± 5 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	0.1594
Residual factor for significantly intense reflections	0.1095
Weighted residual factors for significantly intense reflections	0.2432
Weighted residual factors for all reflections included in the refinement	0.2643
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
287314 (current)	2023-11-06	cif/ Updating files of 1569981, 1569982 Original log message: Adding full bibliography for 1569981--1569982.cif.	1569981.cif
286544	2023-09-27	cif/ Adding structures of 1569981, 1569982 via cif-deposit CGI script.	1569981.cif