Crystallography Open Database

Information card for entry 1549945

Preview

Coordinates	1549945.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-fluoro-1,3-bis(4-methoxyphenyl)-1,3-propanedione
Formula	C17 H15 F O4
Calculated formula	C17 H15 F O4
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	31.944 ± 0.002 Å
b	7.0229 ± 0.0005 Å
c	6.1827 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1387.02 ± 0.17 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	4
Space group number	36
Hermann-Mauguin space group symbol	C m c 21
Hall space group symbol	C 2c -2
Residual factor for all reflections	0.0447
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0953
Weighted residual factors for all reflections included in the refinement	0.0994
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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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