Crystallography Open Database

Information card for entry 7117742

Preview

Coordinates	7117742.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H31 B11 Cl10 F4 O5 P2 Pd S
Calculated formula	C20 H31 B11 Cl10 F4 O5 P2 Pd S
SMILES	[Pd]12([P](Oc3c1c(O[P]2(C(C)C)C(C)C)cc(F)c3)(C(C)C)C(C)C)[O]=S(O[B]1234[B]567([B]89%10([B]%11%12%13([B]%14%15%16(Cl)[B]%17%18%19([B]58(Cl)([CH]%10%13%15%17)[B]47%19([B]3%16%18([B]2%12%14([B]169%11Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)(=O)C(F)(F)F
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	12.224 ± 0.003 Å
b	13.31 ± 0.003 Å
c	14.337 ± 0.004 Å
α	72.268 ± 0.002°
β	74.431 ± 0.003°
γ	78.566 ± 0.003°
Cell volume	2123 ± 0.9 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0306
Residual factor for significantly intense reflections	0.0262
Weighted residual factors for significantly intense reflections	0.0637
Weighted residual factors for all reflections included in the refinement	0.0661
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
153893 (current)	2015-09-02	cif/ Adding structures of 7117735, 7117736, 7117737, 7117738, 7117739, 7117740, 7117741, 7117742, 7117743, 7117744 via cif-deposit CGI script.	7117742.cif