Crystallography Open Database

Information card for entry 4069935

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Structure parameters

Chemical name	2,4,6-Tri-tert-butylpyridinium tris(pentafluorophenyl)hydroborate
Formula	C38 H38 B F15 N
Calculated formula	C38 H38 B F15 N
Title of publication	Metal-Free Hydrogen Activation by the Frustrated Lewis Pairs of ClB(C6F5)2and HB(C6F5)2and Bulky Lewis Bases
Authors of publication	Jiang, Chunfang; Blacque, Olivier; Berke, Heinz
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	17
Pages of publication	5233
a	9.8216 ± 0.0003 Å
b	10.7921 ± 0.0003 Å
c	18.7474 ± 0.0006 Å
α	74.768 ± 0.003°
β	77.215 ± 0.003°
γ	78.314 ± 0.003°
Cell volume	1847.65 ± 0.1 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 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	0.1163
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1148
Weighted residual factors for all reflections included in the refinement	0.1364
Goodness-of-fit parameter for all reflections included in the refinement	0.864
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
301829 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure.	4069935.cif
178588	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/99.	4069935.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069935.cif
40516	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069932, 4069933, 4069934, 4069935 via cif-deposit CGI script.	4069935.cif