Crystallography Open Database

Information card for entry 7008117

Preview

Coordinates	7008117.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1,2-Bis(trifluoromethanesulfonyl)-o-carborane
Formula	C6 H14 B10 F6 O6 S2
Calculated formula	C6 H14 B10 F6 O6 S2
SMILES	S(=O)(=O)(OC[C]1234[C]567(COS(=O)(=O)C(F)(F)F)[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121)C(F)(F)F
Title of publication	The first carborane triflates: synthesis and reactivity of 1-trifluoromethanesulfonylmethyl- and 1,2-bis(trifluoromethanesulfonylmethyl)-o-carborane.
Authors of publication	Kalinin, V. N.; Rys, E. G.; Tyutyunov, A. A.; Starikova, Z. A.; Korlyukov, A. A.; Ol'shevskaya, V. A.; Sung, D. D.; Ponomaryov, A. B.; Petrovskii, P. V.; Hey-Hawkins, E
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2005
Journal issue	5
Pages of publication	903 - 908
a	6.8212 ± 0.0014 Å
b	26.485 ± 0.005 Å
c	10.634 ± 0.002 Å
α	90°
β	97.37 ± 0.03°
γ	90°
Cell volume	1905.3 ± 0.7 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
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	0.0455
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.1134
Weighted residual factors for all reflections included in the refinement	0.1158
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
179785 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/81.	7008117.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7008117.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7008117.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7008117.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7008117.cif