Crystallography Open Database

Information card for entry 4104283

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Structure parameters

Formula	C46 H51 B Br O P
Calculated formula	C46 H51 B Br O P
SMILES	[P+](c1ccc(cc1)B(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(c1ccccc1)(c1ccccc1)c1ccccc1.O(CC)CC.[Br-]
Title of publication	Cationic Boranes for the Complexation of Fluoride Ions in Water below the 4 ppm Maximum Contaminant Level
Authors of publication	Youngmin Kim; François P. Gabbaï
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	3363 - 3369
a	8.192 ± 0.0016 Å
b	10.305 ± 0.002 Å
c	24.315 ± 0.005 Å
α	78.84 ± 0.03°
β	85.45 ± 0.03°
γ	86.33 ± 0.03°
Cell volume	2005 ± 0.7 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.083
Residual factor for significantly intense reflections	0.0578
Weighted residual factors for significantly intense reflections	0.1233
Weighted residual factors for all reflections included in the refinement	0.1354
Goodness-of-fit parameter for all reflections included in the refinement	1.009
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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