Crystallography Open Database

Information card for entry 1565713

Preview

Coordinates	1565713.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H27 Cl N7 Ru
Calculated formula	C37 H27 Cl N7 Ru
SMILES	[Ru]123(Cl)([n]4c(c5[n]1cccc5)cc(cc4c1[n]2cccc1)c1ccccc1)N(c1c(N3c2ncccc2)cccc1)c1ncccc1
Title of publication	An insight into the redox activity of Ru and Os complexes of the N,N′-bis(2-pyridyl)benzene-1,2-diamine ligand: Structural, electrochemical and electronic structure analysis by density functional theory calculations
Authors of publication	Deka, Rajesh; Junk, Peter C.; Turner, David R.; Deacon, Glen B.; Singh, Harkesh B.
Journal of publication	Inorganica Chimica Acta
Year of publication	2020
Journal volume	499
Pages of publication	119193
a	11.4893 ± 0.0009 Å
b	29.335 ± 0.002 Å
c	24.2604 ± 0.0017 Å
α	90°
β	97.376 ± 0.007°
γ	90°
Cell volume	8109 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1463
Residual factor for significantly intense reflections	0.0919
Weighted residual factors for significantly intense reflections	0.2408
Weighted residual factors for all reflections included in the refinement	0.2968
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
271366 (current)	2021-12-13	cif/ Adding structures of 1565712, 1565713, 1565714 via cif-deposit CGI script.	1565713.cif