Crystallography Open Database

Information card for entry 4080540

Preview

Coordinates	4080540.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H17 B F15 N
Calculated formula	C25 H17 B F15 N
SMILES	Fc1c(c(F)c(F)c(F)c1F)[BH](c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.[NH2+]1[C@H](CCC[C@H]1C)C
Title of publication	Metal-Free Hydrogenation ofN-Based Heterocycles
Authors of publication	Mahdi, Tayseer; del Castillo, Jon Nathaniel; Stephan, Douglas W.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	6
Pages of publication	1971
a	10.1339 ± 0.0005 Å
b	11.2923 ± 0.0006 Å
c	11.8209 ± 0.0006 Å
α	98.563 ± 0.002°
β	109.751 ± 0.002°
γ	94.983 ± 0.002°
Cell volume	1245.2 ± 0.11 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	0.0431
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.092
Weighted residual factors for all reflections included in the refinement	0.0964
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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