Crystallography Open Database

Information card for entry 4117611

Preview

Coordinates	4117611.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H25 B F15 N
Calculated formula	C30 H25 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+](C1CCCCC1)C1CCCCC1
Title of publication	Metal-Free Aromatic Hydrogenation: Aniline to Cyclohexyl-amine Derivatives
Authors of publication	Tayseer Mahdi; Zachariah M. Heiden; Stefan Grimme; Douglas W. Stephan
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	4088 - 4091
a	12.6342 ± 0.0006 Å
b	18.1939 ± 0.0008 Å
c	12.8612 ± 0.0006 Å
α	90°
β	90.269 ± 0.002°
γ	90°
Cell volume	2956.3 ± 0.2 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.0486
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0866
Weighted residual factors for all reflections included in the refinement	0.0947
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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