Crystallography Open Database

Information card for entry 1549943

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Structure parameters

Chemical name	2-fluoro-1,3-bis(4'-fluorophenyl)-1,3-propanedione
Formula	C15 H9 F3 O2
Calculated formula	C15 H9 F3 O2
SMILES	FC(C(=O)c1ccc(F)cc1)C(=O)c1ccc(F)cc1
Title of publication	A quantitative reactivity scale for electrophilic fluorinating reagents.
Authors of publication	Rozatian, Neshat; Ashworth, Ian W.; Sandford, Graham; Hodgson, David R. W.
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	46
Pages of publication	8692 - 8702
a	4.3647 ± 0.0004 Å
b	11.5018 ± 0.001 Å
c	12.3118 ± 0.0011 Å
α	90°
β	94.065 ± 0.003°
γ	90°
Cell volume	616.52 ± 0.1 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0536
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.093
Weighted residual factors for all reflections included in the refinement	0.0981
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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