Crystallography Open Database

Information card for entry 4109639

Preview

Coordinates	4109639.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H7 B F16 N2 O6 S2
Calculated formula	C19 H7 B F16 N2 O6 S2
SMILES	C1(=CC(C)=[N](c2c(c(c(c(c2F)F)F)F)F)[B](N1c1c(c(c(c(c1F)F)F)F)F)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F)C
Title of publication	A β-Diketiminate-Supported Boron Dication
Authors of publication	Dragoslav Vidovic; Michael Findlater; Alan H. Cowley
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	8436 - 8437
a	7.7912 ± 0.0016 Å
b	13.764 ± 0.003 Å
c	24.388 ± 0.005 Å
α	90°
β	96 ± 0.03°
γ	90°
Cell volume	2601 ± 1 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1786
Residual factor for significantly intense reflections	0.0671
Weighted residual factors for significantly intense reflections	0.1501
Weighted residual factors for all reflections included in the refinement	0.2174
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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