Crystallography Open Database

Information card for entry 7110591

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Structure parameters

Formula	C56 H15 B2 F30 N
Calculated formula	C56 H15 B2 F30 N
SMILES	[N]([B](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)#C[B](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.[C+](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	New weakly coordinating counter anions for high activity polymerisation catalysts: [(C6F5)3B–CN–B(C6F5)3]− and [Ni{CNB(C6F5)3}4]2−
Authors of publication	Lancaster, Simon J.; Walker, Dennis A.; Thornton-Pett, Mark; Bochmann, Manfred
Journal of publication	Chemical Communications
Year of publication	1999
Journal issue	16
Pages of publication	1533
a	13.3342 ± 0.0002 Å
b	14.8405 ± 0.0002 Å
c	15.8631 ± 0.0002 Å
α	116.437 ± 0.0006°
β	90.944 ± 0.0007°
γ	113.641 ± 0.0005°
Cell volume	2501.1 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0405
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0928
Weighted residual factors for all reflections included in the refinement	0.0972
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7110591.cif
180219	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/05.	7110591.cif
95457	2014-01-28	cif/ Adding structures of 7110590, 7110591 via cif-deposit CGI script.	7110591.cif