Crystallography Open Database

Information card for entry 7717681

Preview

Coordinates	7717681.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H36 Cu F9 N2 O
Calculated formula	C31 H36 Cu F9 N2 O
Title of publication	[Cu(NHC)(OR)] (R = C(CF<sub>3</sub>)<sub>3</sub>) complexes for N-H and S-H bond activation and as pre-catalysts in the Chan-Evans-Lam reaction.
Authors of publication	Ruggiero, Tommaso; Van Hecke, Kristof; Cazin, Catherine S. J.; Nolan, Steven P.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2025
Journal volume	54
Journal issue	4
Pages of publication	1329 - 1333
a	24.8398 ± 0.0006 Å
b	12.8584 ± 0.0002 Å
c	20.9327 ± 0.0004 Å
α	90°
β	106.149 ± 0.002°
γ	90°
Cell volume	6422.1 ± 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	0.0459
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0976
Weighted residual factors for all reflections included in the refinement	0.1034
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
298287 (current)	2025-03-04	cif/ Updating files of 7717681, 7717682, 7717683, 7717684 Original log message: Adding full bibliography for 7717681--7717684.cif.	7717681.cif
296902	2024-12-18	cif/ Adding structures of 7717681, 7717682, 7717683, 7717684 via cif-deposit CGI script.	7717681.cif