Crystallography Open Database

Information card for entry 7118214

Preview

Coordinates	7118214.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H48 N3 P2 Rh
Calculated formula	C48 H48 N3 P2 Rh
SMILES	[Rh]123(n4c(P(=[N]1c1ccc(cc1)C(C)C)(c1ccccc1)c1ccccc1)ccc4P(=[N]2c1ccc(cc1)C(C)C)(c1ccccc1)c1ccccc1)[CH2]=[CH2]3
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	16.185 ± 0.01 Å
b	18.144 ± 0.011 Å
c	15.477 ± 0.01 Å
α	90°
β	118.406 ± 0.008°
γ	90°
Cell volume	3998 ± 4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	5
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	0.2886
Residual factor for significantly intense reflections	0.0832
Weighted residual factors for significantly intense reflections	0.1122
Weighted residual factors for all reflections included in the refinement	0.1692
Goodness-of-fit parameter for all reflections included in the refinement	0.894
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
171856 (current)	2016-01-01	cif/ Adding structures of 7118213, 7118214, 7118215, 7118216, 7118217 via cif-deposit CGI script.	7118214.cif