Crystallography Open Database

Information card for entry 1546180

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Coordinates	1546180.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,2-Bis(4-pyridyl)ethane tetrafluorohydroquinone co-crystal
Formula	C18 H14 F4 N2 O2
Calculated formula	C18 H14 F4 N2 O2
SMILES	Fc1c(O)c(F)c(F)c(O)c1F.n1ccc(cc1)CCc1ccncc1
Title of publication	Hydrogen bonding vs. halogen bonding: the solvent decides
Authors of publication	Robertson, Craig. C.; Wright, James S.; Carrington, Elliot J.; Perutz, Robin N.; Hunter, Christopher A.; Brammer, Lee
Journal of publication	Chem. Sci.
Year of publication	2017
a	6.1939 ± 0.0004 Å
b	7.4692 ± 0.0005 Å
c	9.0672 ± 0.0006 Å
α	86.863 ± 0.005°
β	75.722 ± 0.005°
γ	71.755 ± 0.004°
Cell volume	385.97 ± 0.05 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0573
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0851
Weighted residual factors for all reflections included in the refinement	0.0955
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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