Crystallography Open Database

Information card for entry 7712247

Preview

Coordinates	7712247.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H43 Cl F3 N3 Ni
Calculated formula	C39 H43 Cl F3 N3 Ni
SMILES	[Ni]1(c2ccccc2c2[n]1ccc(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	26.2539 ± 0.0019 Å
b	9.9978 ± 0.0007 Å
c	27.6095 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	7247 ± 0.9 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0583
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.0699
Weighted residual factors for all reflections included in the refinement	0.0756
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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.	7712247.cif