Crystallography Open Database

Information card for entry 7106396

Preview

Coordinates	7106396.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H21 B F15 N
Calculated formula	C32 H21 B F15 N
SMILES	Fc1c(c(F)c(F)c(F)c1F)[B](C/C(=[NH+]/[C@@H](C)C(C)(C)C)c1ccccc1)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
Title of publication	Metal-Free Diastereoselective Catalytic Hydrogenations of Imines Using B(C6F5)3+
Authors of publication	Zachariah Heiden; Douglas Stephan
Journal of publication	Chem.Commun.
Year of publication	2011
Journal volume	47
Pages of publication	5729
a	12.2171 ± 0.0007 Å
b	13.3261 ± 0.0008 Å
c	18.5076 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	3013.2 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0724
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.068
Weighted residual factors for all reflections included in the refinement	0.0784
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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