Crystallography Open Database

Information card for entry 7118213

Preview

Coordinates	7118213.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H58 N3 P2 Rh
Calculated formula	C54 H58 N3 P2 Rh
Title of publication	Elucidation of the resting state of a rhodium NNN-pincer hydrogenation catalyst that features a remarkably upfield hydride (1)H NMR chemical shift.
Authors of publication	Hänninen, Mikko M; Zamora, Matthew T.; MacNeil, Connor S.; Knott, Jackson P.; Hayes, Paul G.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	3
Pages of publication	586 - 589
a	13.58 ± 0.003 Å
b	21.768 ± 0.006 Å
c	17.29 ± 0.004 Å
α	90°
β	111.548 ± 0.004°
γ	90°
Cell volume	4754 ± 2 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0457
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0754
Weighted residual factors for all reflections included in the refinement	0.0823
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
171856 (current)	2016-01-01	cif/ Adding structures of 7118213, 7118214, 7118215, 7118216, 7118217 via cif-deposit CGI script.	7118213.cif