Crystallography Open Database

Information card for entry 1544480

Preview

Coordinates	1544480.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H72 N3 O Rh
Calculated formula	C63 H72 N3 O Rh
SMILES	[Rh]12([n]3c(ccc4c3c(O1)ccc4)C)(=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[CH2]=[CH2]2.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
Title of publication	Mechanistic insight into the pyridine enhanced α-selectivity in alkyne hydrothiolation catalysed by quinolinolate‒rhodium(i)‒N-heterocyclic carbene complexes
Authors of publication	Palacios, Laura; Di Giuseppe, Andrea; Artigas, María José; Polo, Victor; Lahoz, Fernando J.; Castarlenas, Ricardo; Pérez-Torrente, Jesús J.; Oro, Luis A.
Journal of publication	Catal. Sci. Technol.
Year of publication	2016
Journal volume	6
Journal issue	24
Pages of publication	8548
a	11.4003 ± 0.0006 Å
b	29.8414 ± 0.0015 Å
c	16.2873 ± 0.0008 Å
α	90°
β	105.512 ± 0.001°
γ	90°
Cell volume	5339.1 ± 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	0.0393
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.0767
Weighted residual factors for all reflections included in the refinement	0.0807
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
190059 (current)	2017-01-09	cif/ Updating files of 1544478, 1544479, 1544480 Original log message: Adding full bibliography for 1544478--1544480.cif.	1544480.cif
187839	2016-11-05	cif/ Adding structures of 1544478, 1544479, 1544480 via cif-deposit CGI script.	1544480.cif