Crystallography Open Database

Information card for entry 1564899

Preview

Coordinates	1564899.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H40 Cl2 Fe N2 Ni2 P2
Calculated formula	C52 H40 Cl2 Fe N2 Ni2 P2
SMILES	c12c3ccccc3cc[n]1[Ni]1(c3c4c(cc[n]3[Ni]2([P]([c]23[cH]5[cH]6[cH]7[cH]3[Fe]389%102567[c]2([P]1(c1ccccc1)c1ccccc1)[cH]3[cH]8[cH]9[cH]%102)(c1ccccc1)c1ccccc1)Cl)cccc4)Cl
Title of publication	Inhibition of (dppf)nickel-catalysed Suzuki-Miyaura cross-coupling reactions by α-halo-N-heterocycles
Authors of publication	Cooper, Alasdair K.; Greaves, Megan E.; Donohoe, William; Burton, Paul Matthew; Ronson, Thomas Oliver; Kennedy, Alan; Nelson, David James
Journal of publication	Chemical Science
Year of publication	2021
a	23.0991 ± 0.0003 Å
b	10.3327 ± 0.0001 Å
c	18.9251 ± 0.0003 Å
α	90°
β	106.38 ± 0.001°
γ	90°
Cell volume	4333.64 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0428
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.1085
Weighted residual factors for all reflections included in the refinement	0.1098
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
269887 (current)	2021-10-12	cif/ Adding structures of 1564896, 1564897, 1564898, 1564899 via cif-deposit CGI script.	1564899.cif