Crystallography Open Database

Information card for entry 1564897

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Coordinates	1564897.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H40 Br2 Cl4 Fe N2 Ni2 P2
Calculated formula	C46 H40 Br2 Cl4 Fe N2 Ni2 P2
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	12.7154 ± 0.0001 Å
b	17.1989 ± 0.0002 Å
c	20.6947 ± 0.0002 Å
α	90°
β	95.54 ± 0.001°
γ	90°
Cell volume	4504.6 ± 0.08 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0509
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1196
Weighted residual factors for all reflections included in the refinement	0.1255
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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