Crystallography Open Database

Information card for entry 4028432

Preview

Coordinates	4028432.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H14 B2 F4 N2 O2
Calculated formula	C20 H14 B2 F4 N2 O2
SMILES	[B]1(F)(OC(=Cc2cc3C=C(c4ccccc4)O[B](F)(F)[n]3c[n]12)c1ccccc1)F
Title of publication	Synthesis and Fluorescence Properties of Pyrimidine Mono- and Bisboron Complexes
Authors of publication	Yasuhiro Kubota; Yousuke Ozaki; Kazumasa Funabiki; Masaki Matsui
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	7058 - 7067
a	7.175 ± 0.007 Å
b	7.22 ± 0.007 Å
c	17.702 ± 0.017 Å
α	90°
β	94.824 ± 0.013°
γ	90°
Cell volume	913.8 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.0774
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.1155
Weighted residual factors for all reflections included in the refinement	0.1294
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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