Crystallography Open Database

Information card for entry 4303537

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Structure parameters

Formula	C28 H9 B F15 N3
Calculated formula	C28 H9 B F15 N3
SMILES	[B]([n]1ccccc1Nc1ncccc1)(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	From Classical Adducts to Frustrated Lewis Pairs: Steric Effects in the Interactions of Pyridines and B(C6F5)3
Authors of publication	Stephen J. Geier; Austin L. Gille; Thomas M. Gilbert; Douglas W. Stephan
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	10466 - 10474
a	9.6501 ± 0.001 Å
b	9.7264 ± 0.0008 Å
c	14.9925 ± 0.0011 Å
α	107.83 ± 0.003°
β	102.077 ± 0.004°
γ	98.166 ± 0.003°
Cell volume	1277.5 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0815
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.0882
Weighted residual factors for all reflections included in the refinement	0.1017
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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