Crystallography Open Database

Information card for entry 1549940

Preview

Coordinates	1549940.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-fluoro-1,3-diphenyl-1,3-propanedione
Formula	C15 H11 F O2
Calculated formula	C15 H11 F O2
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	13.2572 ± 0.0006 Å
b	5.1221 ± 0.0002 Å
c	16.7741 ± 0.0008 Å
α	90°
β	97.5575 ± 0.0019°
γ	90°
Cell volume	1129.15 ± 0.09 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0412
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0848
Weighted residual factors for all reflections included in the refinement	0.0884
Goodness-of-fit parameter for all reflections included in the refinement	1.153
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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