Crystallography Open Database

Information card for entry 7118737

Preview

Coordinates	7118737.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H44 Br F10 P2 Pd S2
Calculated formula	C24 H44 Br F10 P2 Pd S2
SMILES	[Pd](Br)([P](C(C)C)(C(C)C)C(C)C)([P](C(C)C)(C(C)C)C(C)C)c1cc(S(F)(F)(F)(F)F)cc(S(F)(F)(F)(F)F)c1
Title of publication	Palladium-mediated borylation of pentafluorosulfanyl functionalized compounds: the crucial role of metal fluorido complexes.
Authors of publication	Berg, Claudia; Braun, Thomas; Laubenstein, Reik; Braun, Beatrice
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	20
Pages of publication	3931 - 3934
a	10.6334 ± 0.0007 Å
b	12.3442 ± 0.0008 Å
c	12.6391 ± 0.0008 Å
α	102.884 ± 0.003°
β	91.323 ± 0.002°
γ	90.704 ± 0.002°
Cell volume	1616.56 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0293
Residual factor for significantly intense reflections	0.0272
Weighted residual factors for significantly intense reflections	0.0651
Weighted residual factors for all reflections included in the refinement	0.0661
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
177680 (current)	2016-03-05	cif/ Updating files of 7118737, 7118738, 7118739, 7118740, 7118741, 7118742 Original log message: Adding full bibliography for 7118737--7118742.cif.	7118737.cif
176414	2016-02-13	cif/ Adding structures of 7118737, 7118738, 7118739, 7118740, 7118741, 7118742 via cif-deposit CGI script.	7118737.cif