Crystallography Open Database

Information card for entry 7712240

Preview

Coordinates	7712240.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H54 F N3 Ni O
Calculated formula	C42 H54 F N3 Ni O
SMILES	[Ni]1(c2ccccc2c2[n]1cccc2)(F)=C1N(c2c(cccc2C(C)C)C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C.O(CC)CC
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	11.2488 ± 0.0008 Å
b	18.2387 ± 0.0016 Å
c	18.472 ± 0.002 Å
α	90°
β	93.022 ± 0.005°
γ	90°
Cell volume	3784.5 ± 0.6 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0717
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.0846
Weighted residual factors for all reflections included in the refinement	0.0943
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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.	7712240.cif