Crystallography Open Database

Information card for entry 4113012

Preview

Coordinates	4113012.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H29 Cl2 N2 O2 Rh
Calculated formula	C20 H28 Cl2 N2 O2 Rh
SMILES	[Rh]12(Cl)(Cl)[N]3C(COC=3Cc3c2c(c(cc3C)C)CC2OCC([N]1=2)(C)C)(C)C
Title of publication	Unusual Ar-H/Rh-H JHH NMR Coupling in Complexes of Rhodium(III): Experimental Evidence and Theoretical Support for an η1-Arene Structure
Authors of publication	Jennifer R. Krumper; Michael Gerisch; Alessandra Magistrato; Ursula Rothlisberger; Robert G. Bergman; T. Don Tilley
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	12492 - 12502
a	9.0724 ± 0.0007 Å
b	12.273 ± 0.001 Å
c	9.8953 ± 0.0008 Å
α	90°
β	95.35 ± 0.001°
γ	90°
Cell volume	1097 ± 0.15 Å³
Cell temperature	131.2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for all reflections included in the refinement	0.044
Goodness-of-fit parameter for all reflections included in the refinement	1.303
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4113012.html