Crystallography Open Database

Information card for entry 1540712

Preview

Coordinates	1540712.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H49 B2 F24 P2 Rh
Calculated formula	C57 H49 B2 F24 P2 Rh
SMILES	[Rh]12345([P](C)(C)C)([P](c6ccccc6)(c6ccccc6)[BH2][H]5)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Title of publication	Dehydrocoupling of Phosphine-Boranes Using the [RhCp*Me(PMe3)(CH2Cl2)][BArF4] Precatalyst: Stoichiometric and Catalytic Studies
Authors of publication	Hooper, Thomas N.; Weller, Andrew; Beattie, Nicholas A.; Macgregor, Stuart Alan
Journal of publication	Chem. Sci.
Year of publication	2015
a	12.721 ± 0.003 Å
b	26.545 ± 0.005 Å
c	18.27 ± 0.004 Å
α	90°
β	107.2 ± 0.03°
γ	90°
Cell volume	5893 ± 2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.1166
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1016
Weighted residual factors for all reflections included in the refinement	0.1224
Goodness-of-fit parameter for all reflections included in the refinement	0.989
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
171666 (current)	2015-12-22	cif/ Adding structures of 1540712, 1540713, 1540714 via cif-deposit CGI script.	1540712.cif