Crystallography Open Database

Information card for entry 4303531

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Structure parameters

Formula	C27 H13 B F15 N
Calculated formula	C27 H13 B F15 N
SMILES	[B]([n]1ccc(cc1)C(C)(C)C)(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	11.5466 ± 0.0004 Å
b	13.3174 ± 0.0005 Å
c	16.5172 ± 0.0006 Å
α	90°
β	92.082 ± 0.001°
γ	90°
Cell volume	2538.18 ± 0.16 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0601
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.0854
Weighted residual factors for all reflections included in the refinement	0.0938
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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