Crystallography Open Database

Information card for entry 7247262

Preview

Coordinates	7247262.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H20 Cl6 N4 Ru
Calculated formula	C28 H20 Cl6 N4 Ru
SMILES	[Ru]12(Cl)(Cl)([N](=CC=[N]1c1ccc(Cl)cc1)c1ccc(Cl)cc1)[N](=CC=[N]2c1ccc(Cl)cc1)c1ccc(Cl)cc1
Title of publication	Ruthenium complexes of 1,4-diazabutadiene ligands with a cis-RuCl2 moiety for catalytic acceptorless dehydrogenation of alcohols: DFT evidence of chemically non-innocent ligand participation
Authors of publication	Mukherjee, Aparajita; Datta, Sayanti; Richmond, Michael G.; Bhattacharya, Samaresh
Journal of publication	RSC Advances
Year of publication	2023
Journal volume	13
Journal issue	36
Pages of publication	25660 - 25672
a	28.7859 ± 0.0012 Å
b	15.6535 ± 0.0006 Å
c	14.3195 ± 0.0005 Å
α	90°
β	113.084 ± 0.002°
γ	90°
Cell volume	5935.7 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0917
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1262
Weighted residual factors for all reflections included in the refinement	0.1536
Goodness-of-fit parameter for all reflections included in the refinement	0.894
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
285903 (current)	2023-08-30	cif/ Adding structures of 7247258, 7247259, 7247260, 7247261, 7247262, 7247263, 7247264, 7247265 via cif-deposit CGI script.	7247262.cif