Crystallography Open Database

Information card for entry 4104285

Preview

Coordinates	4104285.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H41 B Cl3 O P
Calculated formula	C38 H41 B Cl3 O P
SMILES	ClC(Cl)Cl.[P+](c1ccc([B](O)(c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)cc1)(c1ccccc1)(c1ccccc1)C
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	12.262 ± 0.003 Å
b	12.756 ± 0.003 Å
c	12.976 ± 0.003 Å
α	73.4 ± 0.03°
β	77.77 ± 0.03°
γ	62.25 ± 0.03°
Cell volume	1713.9 ± 0.9 Å³
Cell temperature	163 ± 2 K
Ambient diffraction temperature	163 ± 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	0.1303
Residual factor for significantly intense reflections	0.084
Weighted residual factors for significantly intense reflections	0.1596
Weighted residual factors for all reflections included in the refinement	0.1739
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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