Crystallography Open Database

Information card for entry 4081747

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Structure parameters

Formula	C22 H18 B F10 N
Calculated formula	C22 H18 B F10 N
SMILES	[N+]1(=C2C([BH](c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)CCC2)CCCCC1
Title of publication	An Enamine/HB(C6F5)2Adduct as a Dormant State in Frustrated Lewis Pair Chemistry
Authors of publication	Xu, Bao-Hua; Bussmann, Kathrin; Fröhlich, Roland; Daniliuc, Constantin G.; Brandenburg, Jan Gerit; Grimme, Stefan; Kehr, Gerald; Erker, Gerhard
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	22
Pages of publication	6745
a	9.4611 ± 0.0002 Å
b	10.7218 ± 0.0002 Å
c	11.6021 ± 0.0003 Å
α	70.181 ± 0.001°
β	82.793 ± 0.001°
γ	81.05 ± 0.001°
Cell volume	1090.37 ± 0.04 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.0648
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1309
Weighted residual factors for all reflections included in the refinement	0.1393
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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.	4081747.cif
178706	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/17.	4081747.cif
107967	2014-03-25	cif/4 Changing the entity to the proper non-English character for many entries in subdir 4	4081747.cif
91751	2013-12-13	cif/ Adding structures of 4081747 via cif-deposit CGI script.	4081747.cif