Crystallography Open Database

Information card for entry 4123550

Preview

Coordinates	4123550.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	IK_N237 = u14_18
Formula	C40 H34 Cl Fe Ni P2
Calculated formula	C40 H34 Cl Fe Ni P2
SMILES	[Ni]1(Cl)[P]([c]23[cH]4[Fe]56789%102([c]2([P]1(c1ccccc1)c1ccccc1)[cH]5[cH]6[cH]7[cH]82)[cH]4[cH]9[cH]3%10)(c1ccccc1)c1ccccc1.c1ccccc1
Title of publication	Fundamental Studies and Development of Nickel-Catalyzed Trifluoromethylthiolation of Aryl Chlorides: Active Catalytic Species and Key Roles of Ligand and Traceless MeCN Additive Revealed.
Authors of publication	Yin, Guoyin; Kalvet, Indrek; Englert, Ulli; Schoenebeck, Franziska
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	12
Pages of publication	4164 - 4172
a	9.5468 ± 0.001 Å
b	10.9875 ± 0.0012 Å
c	17.402 ± 0.002 Å
α	96.424 ± 0.002°
β	104.691 ± 0.002°
γ	104.454 ± 0.002°
Cell volume	1679.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0463
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0759
Weighted residual factors for all reflections included in the refinement	0.0812
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
179037 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/35.	4123550.cif
134696	2015-04-04	cif/ Adding structures of 4123549, 4123550 via cif-deposit CGI script.	4123550.cif