Crystallography Open Database

Information card for entry 4089103

Preview

Coordinates	4089103.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H62 N4 Ru
Calculated formula	C38 H62 N4 Ru
SMILES	C1(N(C=CN1C1CCCCC1)C1CCCCC1)=[Ru]1234([CH2]=[C]1(C2)C)(=C1N(C=CN1C1CCCCC1)C1CCCCC1)[CH2]=[C]3(C4)C
Title of publication	A Cyclometalated Ruthenium-NHC Precatalyst for the Asymmetric Hydrogenation of (Hetero)arenes and Its Activation Pathway
Authors of publication	Paul, Daniel; Beiring, Bernhard; Plois, Markus; Ortega, Nuria; Kock, Slawomir; Schlüns, Danny; Neugebauer, Johannes; Wolf, Robert; Glorius, Frank
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	20
Pages of publication	3641
a	9.209 ± 0.0004 Å
b	18.2754 ± 0.0009 Å
c	21.1889 ± 0.0009 Å
α	90°
β	100.981 ± 0.001°
γ	90°
Cell volume	3500.8 ± 0.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 1 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0274
Residual factor for significantly intense reflections	0.024
Weighted residual factors for significantly intense reflections	0.0597
Weighted residual factors for all reflections included in the refinement	0.0613
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
237985 (current)	2019-11-24	cif/ Adding structures of 4089103 via cif-deposit CGI script.	4089103.cif