Crystallography Open Database

Information card for entry 4074377

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Structure parameters

Formula	C31 H6 B2 F20 O3
Calculated formula	C31 H6 B2 F20 O3
SMILES	O1C(=[O][B]([OH][B]1(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1ccccc1
Title of publication	Carboxylic Acids as Lewis Bases: Structures and Properties of Strongly Acidic Carboxylic Acid Adducts of B(C6F5)3
Authors of publication	Mitu, Simona; Baird, Michael C.
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	20
Pages of publication	4888
a	21.429 ± 0.012 Å
b	14.402 ± 0.008 Å
c	22.384 ± 0.018 Å
α	90°
β	118.519 ± 0.008°
γ	90°
Cell volume	6070 ± 7 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1321
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.0651
Weighted residual factors for all reflections included in the refinement	0.0725
Goodness-of-fit parameter for all reflections included in the refinement	0.922
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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