Crystallography Open Database

Information card for entry 4113011

Preview

Coordinates	4113011.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H29 Cl2 N2 O2 Rh
Calculated formula	C20 H29 Cl2 N2 O2 Rh
SMILES	[RhH]1(Cl)(Cl)[N]2[C@H](COC=2Cc2c(cc(c(c2)CC2OC[C@@H]([N]1=2)CC)C)C)CC
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	12.0307 ± 0.0007 Å
b	12.9556 ± 0.0007 Å
c	13.9502 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2174.3 ± 0.2 Å³
Cell temperature	156.2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.0204
Weighted residual factors for all reflections included in the refinement	0.0219
Goodness-of-fit parameter for all reflections included in the refinement	0.795
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4113011.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113011.cif
65431	2012-09-05	cif/ Adding structures of 4113011 via cif-deposit CGI script.	4113011.cif