Crystallography Open Database

Information card for entry 2311937

2311936 << 2311937 >> 2311938

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Structure parameters

Chemical name	1,8-Dibromoperfluorooctane–1,4-diazabicyclo[2.2.2]octane (1/1)
Formula	C14 H12 Br2 F16 N2
Calculated formula	C14 H12 Br2 F16 N2
SMILES	BrC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(Br)(F)F.N12CCN(CC2)CC1
Title of publication	Halogen bonding in a series of Br(CF<sub>2</sub>)<sub>n</sub>Br-DABCO adducts (n = 4, 6, 8).
Authors of publication	Brisdon, Alan K.; Muneer, Abeer M. T.; Pritchard, Robin G.
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2017
Journal volume	73
Journal issue	Pt 11
Pages of publication	874 - 879
a	6.03367 ± 0.00019 Å
b	10.4836 ± 0.0005 Å
c	16.4471 ± 0.0009 Å
α	88.785 ± 0.004°
β	84.126 ± 0.003°
γ	89.724 ± 0.003°
Cell volume	1034.66 ± 0.08 Å³
Cell temperature	150.01 ± 0.1 K
Ambient diffraction temperature	150.01 ± 0.1 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	0.0679
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1133
Weighted residual factors for all reflections included in the refinement	0.1222
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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