Crystallography Open Database

Information card for entry 1545689

Preview

Coordinates	1545689.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H53 B F4 Ir N5
Calculated formula	C42 H53 B F4 Ir N5
SMILES	[IrH2]([n]1ccccc1)([n]1ccccc1)([n]1ccccc1)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.[B](F)(F)(F)[F-]
Title of publication	A Well-Defined NHC-Ir(III) Catalyst for the Silylation of Aromatic C‒H Bonds: Substrate Survey and Mechanistic Insights
Authors of publication	Perez, laura Rubio; Iglesias, Manuel; Munarriz, Julen; Polo, Victor; Passarelli, Vincenzo; Pérez-Torrente, Jesús J. J.; Oro, Luis A.
Journal of publication	Chem. Sci.
Year of publication	2017
a	20.444 ± 0.001 Å
b	18.957 ± 0.001 Å
c	20.8205 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	8069.1 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0571
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0676
Weighted residual factors for all reflections included in the refinement	0.0789
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
195222 (current)	2017-04-06	cif/ Adding structures of 1545688, 1545689, 1545690 via cif-deposit CGI script.	1545689.cif