Crystallography Open Database

Information card for entry 7712241

Preview

Coordinates	7712241.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H91 Cl2 F2 N6 Ni2 O0.5
Calculated formula	C78 H91 Cl2 F2 N6 Ni2 O0.5
Title of publication	Investigating the Mechanism of Ni-Mediated Trifluoromethylthiolation of Aryl Halides using AgSCF3
Authors of publication	Chiu, Weiling; Nadeau, Ben E.; Patrick, Brian O.; Love, Jennifer
Journal of publication	Dalton Transactions
Year of publication	2023
a	22.2308 ± 0.0008 Å
b	13.9982 ± 0.0005 Å
c	22.5896 ± 0.0008 Å
α	90°
β	103.138 ± 0.001°
γ	90°
Cell volume	6845.7 ± 0.4 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0672
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.0848
Weighted residual factors for all reflections included in the refinement	0.095
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation probe	x-ray
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
280716 (current)	2023-02-01	cif/ Adding structures of 7712236, 7712237, 7712238, 7712239, 7712240, 7712241, 7712242, 7712243, 7712244, 7712245, 7712246, 7712247, 7712248, 7712249 via cif-deposit CGI script.	7712241.cif