Crystallography Open Database

Information card for entry 4104039

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Coordinates	4104039.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H17 B F15 N O
Calculated formula	C29 H17 B F15 N O
SMILES	[B](OCCCC[n+]1c(C)cccc1C)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
Title of publication	Lutidine/B(C6F5)3: At the Boundary of Classical and Frustrated Lewis Pair Reactivity
Authors of publication	Stephen J. Geier; Douglas W. Stephan
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	3476 - 3477
a	17.4334 ± 0.0009 Å
b	10.6793 ± 0.0006 Å
c	14.4679 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2693.6 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0524
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.1063
Weighted residual factors for all reflections included in the refinement	0.1146
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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