Crystallography Open Database

Information card for entry 4069884

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Structure parameters

Formula	C25 H31 B Cl3 F3 N2 O3 S
Calculated formula	C25 H31 B Cl3 F3 N2 O3 S
SMILES	S(=O)(=O)([O-])C(F)(F)F.ClC(Cl)Cl.n1(c([n+](C)cc1)B(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)C
Title of publication	A Borenium Cation Stabilized by an N-Heterocyclic Carbene Ligand
Authors of publication	Matsumoto, Takeshi; Gabbaï, François P.
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	15
Pages of publication	4252
a	14.1972 ± 0.0014 Å
b	10.9105 ± 0.0011 Å
c	36.276 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	5619.1 ± 1 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	8
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0787
Residual factor for significantly intense reflections	0.0725
Weighted residual factors for significantly intense reflections	0.1546
Weighted residual factors for all reflections included in the refinement	0.1581
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4069884.cif
178587	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 4/06/98.	4069884.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069884.cif
40494	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069884 via cif-deposit CGI script.	4069884.cif