Crystallography Open Database

Information card for entry 4089376

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Structure parameters

Formula	C34 H21 B F15 N
Calculated formula	C34 H21 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+]([C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1.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+]([C@H](C)c1ccccc1)[C@H](C)c1ccccc1
Title of publication	Metal-Free Transfer Hydrogenation Catalysis by B(C6F5)3
Authors of publication	Farrell, Jeffrey M.; Heiden, Zachariah M.; Stephan, Douglas W.
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	17
Pages of publication	4497
a	10.5576 ± 0.0006 Å
b	11.9278 ± 0.0006 Å
c	24.2325 ± 0.0013 Å
α	90°
β	98.135 ± 0.002°
γ	90°
Cell volume	3020.9 ± 0.3 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1204
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.0993
Weighted residual factors for all reflections included in the refinement	0.1221
Goodness-of-fit parameter for all reflections included in the refinement	0.967
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4089376.cif
243622	2019-11-26	cif/ Adding structures of 4089376 via cif-deposit CGI script.	4089376.cif