Crystallography Open Database

Information card for entry 4125760

Preview

Coordinates	4125760.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H44 Br Fe Ni O2 P2
Calculated formula	C42 H44 Br Fe Ni O2 P2
SMILES	Br[Ni]1[P](c2ccccc2)(c2ccccc2)[c]23[cH]4[Fe]56789%103([cH]3[cH]%10[cH]6[cH]5[c]93[P]1(c1ccccc1)c1ccccc1)[cH]2[cH]7[cH]48.O1CCCC1.O1CCCC1
Title of publication	Mechanistic Study of an Improved Ni Precatalyst for Suzuki-Miyaura Reactions of Aryl Sulfamates: Understanding the Role of Ni(I) Species.
Authors of publication	Mohadjer Beromi, Megan; Nova, Ainara; Balcells, David; Brasacchio, Ann M.; Brudvig, Gary W.; Guard, Louise M.; Hazari, Nilay; Vinyard, David J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	2
Pages of publication	922 - 936
a	9.443 ± 0.0004 Å
b	14.1318 ± 0.0006 Å
c	15.9349 ± 0.0011 Å
α	111.252 ± 0.008°
β	101.106 ± 0.007°
γ	96.437 ± 0.007°
Cell volume	1905.9 ± 0.2 Å³
Cell temperature	161 K
Ambient diffraction temperature	161 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0637
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1161
Weighted residual factors for all reflections included in the refinement	0.1226
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
193135 (current)	2017-03-04	cif/ Adding structures of 4125759, 4125760 via cif-deposit CGI script.	4125760.cif