Crystallography Open Database

Information card for entry 7226755

Preview

Coordinates	7226755.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H38 Cl2 N2 O Ru
Calculated formula	C39 H38 Cl2 N2 O Ru
SMILES	[Ru]1(Cl)(Cl)(=C2N([C@H]([C@H](N2c2c(cccc2)c2ccccc2)C)C)c2c(cccc2)c2ccccc2)=Cc2ccccc2[O]1C(C)C
Title of publication	Methyl and phenyl substituent effects on the catalytic behavior of NHC ruthenium complexes
Authors of publication	Perfetto, Alessandra; Bertolasi, Valerio; Costabile, Chiara; Paradiso, Veronica; Caruso, Tonino; Longo, Pasquale; Grisi, Fabia
Journal of publication	RSC Adv.
Year of publication	2016
Journal volume	6
Journal issue	98
Pages of publication	95793
a	10.7017 ± 0.0001 Å
b	23.314 ± 0.0004 Å
c	13.8832 ± 0.0002 Å
α	90°
β	103.094 ± 0.0009°
γ	90°
Cell volume	3373.79 ± 0.08 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	6
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	0.0443
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0654
Weighted residual factors for all reflections included in the refinement	0.0696
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
187226 (current)	2016-10-08	cif/ Adding structures of 7226755, 7226756, 7226757, 7226758, 7226759 via cif-deposit CGI script.	7226755.cif