Crystallography Open Database

Information card for entry 7117740

Preview

Coordinates	7117740.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H21 B11 Cl10 F4 O3 S
Calculated formula	C21 H16 B11 Cl10 F3 O3 S
SMILES	O(S(=O)(=O)C(F)(F)F)[B]1234[B]567([B]89%10([CH]%11%12%13[B]%1458(Cl)[B]58%11(Cl)[B]%11%15%12(Cl)[B]%129%13(Cl)[B]3%15([B]28%11([B]16%145Cl)Cl)(Cl)[B]47%10%12Cl)Cl)Cl.[C+](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Triflyloxy-substituted carboranes as useful weakly coordinating anions
Authors of publication	Loren P. Press; Billy J. McCulloch; Weixing Gu; Chun-Hsing Chen; Bruce M. Foxman; Oleg V. Ozerov
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	14034
a	12.5691 ± 0.0017 Å
b	22.529 ± 0.003 Å
c	27.755 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	7859.4 ± 1.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.0551
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.1136
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
153893 (current)	2015-09-02	cif/ Adding structures of 7117735, 7117736, 7117737, 7117738, 7117739, 7117740, 7117741, 7117742, 7117743, 7117744 via cif-deposit CGI script.	7117740.cif