Crystallography Open Database

Information card for entry 4104284

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Coordinates	4104284.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42.5 H44 B Cl O1.5 P
Calculated formula	C42.5 H44 B Cl O1.5 P
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	22.702 ± 0.004 Å
b	14.908 ± 0.004 Å
c	22.802 ± 0.005 Å
α	90°
β	112.368 ± 0.004°
γ	90°
Cell volume	7136 ± 3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
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	0.0686
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1386
Weighted residual factors for all reflections included in the refinement	0.1608
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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