Crystallography Open Database

Information card for entry 7712242

Preview

Coordinates	7712242.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H54 Cl N3 Ni
Calculated formula	C47 H54 Cl N3 Ni
SMILES	[Ni]1(c2c(C=[N]1Cc1ccccc1)cccc2)(Cl)=C1N(C=CN1c1c(C(C)C)cccc1C(C)C)c1c(C(C)C)cccc1C(C)C.c1ccccc1
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	10.8395 ± 0.0004 Å
b	20.9534 ± 0.0008 Å
c	17.9375 ± 0.0007 Å
α	90°
β	99.936 ± 0.001°
γ	90°
Cell volume	4012.9 ± 0.3 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
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	0.074
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1089
Weighted residual factors for all reflections included in the refinement	0.1207
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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.	7712242.cif