Crystallography Open Database

Information card for entry 7712245

Preview

Coordinates	7712245.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90.5 H112.5 Cl2 N6.5 Ni2 O6
Calculated formula	C90.5 H112.5 Cl2 N6.5 Ni2 O6
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	12.2319 ± 0.0007 Å
b	17.7599 ± 0.0011 Å
c	20.0345 ± 0.0012 Å
α	87.202 ± 0.002°
β	76.107 ± 0.002°
γ	75.606 ± 0.002°
Cell volume	4092 ± 0.4 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0474
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0728
Weighted residual factors for all reflections included in the refinement	0.079
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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

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