Crystallography Open Database

Information card for entry 7029860

Preview

Coordinates	7029860.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H35 B N2
Calculated formula	C32 H35 B N2
SMILES	N#CC(=Cc1c(c(c(c(c1C)C)B(c1c(cc(C)cc1C)C)c1c(cc(cc1C)C)C)C)C)C#N
Title of publication	Dicyanovinyl substituted triarylboranes: a rational approach to distinguish fluoride and cyanide ions.
Authors of publication	Kumar, George Rajendra; Thilagar, Pakkirisamy
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	19
Pages of publication	7200 - 7207
a	10.2325 ± 0.0011 Å
b	17.2007 ± 0.0017 Å
c	16.2381 ± 0.0018 Å
α	90°
β	104.175 ± 0.003°
γ	90°
Cell volume	2771 ± 0.5 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.101
Residual factor for significantly intense reflections	0.0615
Weighted residual factors for significantly intense reflections	0.1805
Weighted residual factors for all reflections included in the refinement	0.2067
Goodness-of-fit parameter for all reflections included in the refinement	1.358
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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