Crystallography Open Database

Information card for entry 7060407

Preview

Coordinates	7060407.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Ruthenium phenanthroline compound
Chemical name	Ruthenium phenanthroline compound
Formula	C40 H28 F12 N8 P2 Ru
Calculated formula	C40 H28 F12 N8 P2 Ru
SMILES	[Ru]12([n]3cccc4ccc5ccc[n]1c5c34)([n]1cccc3ccc4ccc[n]2c4c13)([n]1ncc2c(c1)cccc2)[n]1ncc2c(c1)cccc2.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Effect of the electronic structure on the robustness of ruthenium(ii) bis-phenanthroline compounds for photodissociation of the co-ligand: synthesis, structural characterization, and density functional theory study
Authors of publication	Deshpande, Megha S.; Morajkar, Sudesh M.; Srinivasan, Bikshandarkoil R.; Ahirwar, Mini Bharati; Deshmukh, Milind M.
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	12
Pages of publication	5437 - 5451
a	18.654 ± 0.0005 Å
b	10.7253 ± 0.0003 Å
c	20.2024 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	4041.9 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0356
Residual factor for significantly intense reflections	0.0289
Weighted residual factors for significantly intense reflections	0.0672
Weighted residual factors for all reflections included in the refinement	0.0732
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
263815 (current)	2021-04-05	cif/ Updating files of 7060407 Original log message: Adding full bibliography for 7060407.cif.	7060407.cif
261989	2021-02-16	cif/ Adding structures of 7060407 via cif-deposit CGI script.	7060407.cif