Crystallography Open Database

Information card for entry 7712237

Preview

Coordinates	7712237.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H45 Cl F3 N3 Ni O
Calculated formula	C40 H45 Cl F3 N3 Ni O
SMILES	[Ni]1(c2ccc(cc2c2[n]1ccc(OC)c2)C(F)(F)F)(Cl)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
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	10.1527 ± 0.0016 Å
b	17.323 ± 0.003 Å
c	21.666 ± 0.003 Å
α	85.386 ± 0.003°
β	88.827 ± 0.003°
γ	73.304 ± 0.002°
Cell volume	3638 ± 1 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1001
Residual factor for significantly intense reflections	0.0571
Weighted residual factors for significantly intense reflections	0.1225
Weighted residual factors for all reflections included in the refinement	0.1347
Goodness-of-fit parameter for all reflections included in the refinement	0.955
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	7712237.cif