Crystallography Open Database

Information card for entry 7712236

Preview

Coordinates	7712236.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40.54 H46.83 Cl F3 N3 Ni O0.4
Calculated formula	C40.5415 H46.8285 Cl F3 N3 Ni O0.398
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	18.9031 ± 0.0013 Å
b	26.3085 ± 0.0017 Å
c	30.518 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	15177 ± 1.7 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0687
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.0987
Weighted residual factors for all reflections included in the refinement	0.1127
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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.	7712236.cif