Crystallography Open Database

Information card for entry 4127299

Preview

Coordinates	4127299.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H39 N Rh2
Calculated formula	C33 H39 N Rh2
SMILES	c12c3ccc[n]2[Rh]24567([c]89c1c(cc[cH]8[RhH]18%10%1179[c]7([c]1([c]8([c]%10([c]%117C)C)C)C)C)cc3)[c]1([c]2([c]4([c]5([c]61C)C)C)C)C
Title of publication	Hydrogenation of <i>N</i>-Heteroarenes Using Rhodium Precatalysts: Reductive Elimination Leads to Formation of Multimetallic Clusters.
Authors of publication	Kim, Sangmin; Loose, Florian; Bezdek, Máté J; Wang, Xiaoping; Chirik, Paul J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
a	11.475 ± 0.0004 Å
b	13.8939 ± 0.0005 Å
c	16.9005 ± 0.0006 Å
α	90°
β	93.671 ± 0.001°
γ	90°
Cell volume	2688.96 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0364
Residual factor for significantly intense reflections	0.0276
Weighted residual factors for significantly intense reflections	0.0527
Weighted residual factors for all reflections included in the refinement	0.0557
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
219567 (current)	2019-10-28	cif/ Adding structures of 4127299 via cif-deposit CGI script.	4127299.cif