Crystallography Open Database

Information card for entry 7061741

Preview

Coordinates	7061741.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H21 Cl F3 N2 Rh
Calculated formula	C22 H21 Cl F3 N2 Rh
SMILES	[Rh]123(Cl)(=C4N(C=C5N4C=CC=C5)c4c(cccc4)C(F)(F)F)[CH]4=[CH]1CC[CH]2=[CH]3CC4
Title of publication	Arylation of aldehydes catalyzed by fluorinated NHC–Rh(i) complexes
Authors of publication	Turcio-García, Luis Ángel; Valdés, Hugo; Hernández-Ortega, Simón; Canseco-Gonzalez, Daniel; Morales-Morales, David
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	35
Pages of publication	16789 - 16800
a	9.5306 ± 0.0003 Å
b	9.8767 ± 0.0003 Å
c	13.1284 ± 0.0004 Å
α	76.9172 ± 0.001°
β	78.3598 ± 0.001°
γ	63.2074 ± 0.0009°
Cell volume	1067.39 ± 0.06 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.035
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.0723
Weighted residual factors for all reflections included in the refinement	0.0752
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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
278460 (current)	2022-10-07	cif/ Updating files of 7061740, 7061741, 7061742, 7061743, 7061744, 7061745, 7061746 Original log message: Adding full bibliography for 7061740--7061746.cif.	7061741.cif
277272	2022-08-17	cif/ Adding structures of 7061740, 7061741, 7061742, 7061743, 7061744, 7061745, 7061746 via cif-deposit CGI script.	7061741.cif