Crystallography Open Database

Information card for entry 4082148

Preview

Coordinates	4082148.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H23 F8 Ni P S
Calculated formula	C26 H23 F8 Ni P S
SMILES	[Ni]12([S](c3c([P]1(c1ccccc1)c1ccccc1)cc(cc3)C)C(C)C)C(F)(F)C(F)(F)C(F)(F)C2(F)F
Title of publication	Activation of C‒F and Ni‒C Bonds of [P,S]-Ligated Nickel Perfluorometallacycles
Authors of publication	Giffin, Kaitie A.; Harrison, Daniel J.; Korobkov, Ilia; Baker, R. Tom
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	24
Pages of publication	7424
a	30.7077 ± 0.001 Å
b	9.2084 ± 0.0003 Å
c	18.7702 ± 0.0007 Å
α	90°
β	110.243 ± 0.002°
γ	90°
Cell volume	4979.8 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
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	0.0297
Residual factor for significantly intense reflections	0.0257
Weighted residual factors for significantly intense reflections	0.0709
Weighted residual factors for all reflections included in the refinement	0.0736
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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