Crystallography Open Database

Information card for entry 1564896

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Coordinates	1564896.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H48 Cl2 Fe N2 Ni2 P2
Calculated formula	C56 H48 Cl2 Fe N2 Ni2 P2
SMILES	c12cccc[n]2[Ni]2(c3cccc[n]3[Ni]1([P](c1ccccc1)(c1ccccc1)[c]13[cH]4[cH]5[cH]6[cH]1[Fe]17893456[c]3([P]2(c2ccccc2)c2ccccc2)[cH]1[cH]7[cH]8[cH]93)Cl)Cl.c1ccccc1.c1ccccc1
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	22.6705 ± 0.0003 Å
b	10.5061 ± 0.0002 Å
c	19.7987 ± 0.0003 Å
α	90°
β	90.4215 ± 0.0013°
γ	90°
Cell volume	4715.5 ± 0.13 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.0372
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0898
Weighted residual factors for all reflections included in the refinement	0.092
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	1564896.cif