Crystallography Open Database

Information card for entry 4088026

Preview

Coordinates	4088026.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65 H66 B3 Cl4 F12 N6 P2 Rh
Calculated formula	C64 H64 B3 Cl2 F12 N6 P2 Rh
SMILES	[Rh]12(c3cn(C(C)C)c(C)[n+]3Cn3c1c[n+](C(C)C)c3C)([P](c1ccccc1)(c1ccccc1)c1ccc3ccccc3c1c1c3ccccc3ccc1[P]2(c1ccccc1)c1ccccc1)([N]#CC)[N]#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C(Cl)Cl
Title of publication	Synthesis, Isomerization, and Catalytic Transfer Hydrogenation Activity of Rhodium(III) Complexes Containing Both Chelating Dicarbenes and Diphosphine Ligands
Authors of publication	Farrell, Kevin; Müller-Bunz, Helge; Albrecht, Martin
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	24
Pages of publication	5723
a	12.5901 ± 0.0002 Å
b	14.1532 ± 0.0002 Å
c	21.0991 ± 0.0004 Å
α	90°
β	106.791 ± 0.002°
γ	90°
Cell volume	3599.36 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0545
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1204
Weighted residual factors for all reflections included in the refinement	0.1256
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
237222 (current)	2019-11-24	cif/ Adding structures of 4088023, 4088024, 4088025, 4088026 via cif-deposit CGI script.	4088026.cif