Crystallography Open Database

Information card for entry 4348764

Preview

Structure parameters

Formula	C39 H54 F12 N12 P2 Ru
Calculated formula	C39 H54 F12 N12 P2 Ru
SMILES	[Ru]123([n]4c(cccc4)c4[n]2nn(c4)CCCCCC)([n]2ccccc2c2[n]1nn(CCCCCC)c2)[n]1c(c2[n]3nn(CCCCCC)c2)cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Antimicrobial Properties of Tris(homoleptic) Ruthenium(II) 2-Pyridyl-1,2,3-triazole "Click" Complexes against Pathogenic Bacteria, Including Methicillin-Resistant Staphylococcus aureus (MRSA).
Authors of publication	Kumar, Sreedhar V.; Scottwell, Synøve Ø; Waugh, Emily; McAdam, C. John; Hanton, Lyall R.; Brooks, Heather J. L.; Crowley, James D.
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	19
Pages of publication	9767 - 9777
a	11.256 ± 0.005 Å
b	24.61 ± 0.003 Å
c	17.351 ± 0.002 Å
α	90°
β	99.997 ± 0.005°
γ	90°
Cell volume	4733 ± 2 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 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	0.0416
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.1002
Weighted residual factors for all reflections included in the refinement	0.1031
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4348764.cif
233319	2019-11-23	cif/ Adding structures of 4348760, 4348761, 4348762, 4348763, 4348764, 4348765 via cif-deposit CGI script.	4348764.cif