Crystallography Open Database

Information card for entry 4518811

Preview

Coordinates	4518811.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H54 N3 O Rh
Calculated formula	C40 H54 N3 O Rh
Title of publication	Metal‒Ligand Cooperative Proton Transfer as an Efficient Trigger for Rhodium-NHC-Pyridonato Catalyzed gem-Specific Alkyne Dimerization
Authors of publication	Galiana-Cameo, María; Urriolabeitia, Asier; Barrenas, Eduardo; Passarelli, Vincenzo; Pérez-Torrente, Jesús J.; Di Giuseppe, Andrea; Polo, Víctor; Castarlenas, Ricardo
Journal of publication	ACS Catalysis
Year of publication	2021
Journal volume	11
Journal issue	12
Pages of publication	7553 - 7567
a	11.2672 ± 0.001 Å
b	10.7013 ± 0.001 Å
c	29.775 ± 0.003 Å
α	90°
β	90.307 ± 0.001°
γ	90°
Cell volume	3590 ± 0.6 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0366
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.06
Weighted residual factors for all reflections included in the refinement	0.0635
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
266963 (current)	2021-07-04	cif/ Updating files of 4518811 Original log message: Adding full bibliography for 4518811.cif.	4518811.cif
266367	2021-06-11	cif/ Adding structures of 4518811 via cif-deposit CGI script.	4518811.cif