Crystallography Open Database

Information card for entry 4514637

Preview

Coordinates	4514637.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C159 H188 Cl4 N12 Rh4
Calculated formula	C159 H188 Cl4 N12 Rh4
Title of publication	Hydride‒Rhodium(III)-N-Heterocyclic Carbene Catalyst for Tandem Alkylation/Alkenylation via C‒H Activation
Authors of publication	Azpíroz, Ramón; Di Giuseppe, Andrea; Urriolabeitia, Asier; Passarelli, Vincenzo; Polo, Victor; Pérez-Torrente, Jesús J.; Oro, Luis A.; Castarlenas, Ricardo
Journal of publication	ACS Catalysis
Year of publication	2019
Journal volume	9
Journal issue	10
Pages of publication	9372
a	22.2298 ± 0.001 Å
b	14.0027 ± 0.0006 Å
c	23.0551 ± 0.0011 Å
α	90°
β	102.788 ± 0.001°
γ	90°
Cell volume	6998.5 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0458
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0698
Weighted residual factors for all reflections included in the refinement	0.0752
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
219820 (current)	2019-10-28	cif/ Adding structures of 4514637 via cif-deposit CGI script.	4514637.cif