Crystallography Open Database

Information card for entry 7106369

Preview

Coordinates	7106369.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H23 B F2 I2 N2
Calculated formula	C22 H23 B F2 I2 N2
SMILES	c1(c(c(c2C(=c3c(c(c(C)[n]3[B](F)(F)n12)I)C)c1c(cc(cc1C)C)C)C)I)C
Title of publication	A reaction-based chromogenic and fluorescent chemodosimeter for fluoride anions
Authors of publication	Li Fu; Feng-Lei Jiang; Daniel Fortin; Pierre D. Harvey; Yi Liu
Journal of publication	Chem.Commun.
Year of publication	2011
Journal volume	47
Pages of publication	5503
a	20.918 ± 0.007 Å
b	10.565 ± 0.006 Å
c	21.838 ± 0.01 Å
α	90°
β	108.26 ± 0.03°
γ	90°
Cell volume	4583 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1613
Residual factor for significantly intense reflections	0.0622
Weighted residual factors for significantly intense reflections	0.1234
Weighted residual factors for all reflections included in the refinement	0.146
Goodness-of-fit parameter for all reflections included in the refinement	0.934
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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