Crystallography Open Database

Information card for entry 1518313

Preview

Coordinates	1518313.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H68 F24 N26 O2 P4 Ru2
Calculated formula	C72 H68 F24 N26 O2 P4 Ru2
SMILES	[Ru]12345[n]6ccccc6c6[n]1nn(c6)Cc1ccc(Cn6n[n]7[Ru]89([n]%10ccccc%10c7c6)([n]6ccccc6c6[n]8nn(c6)Cc6ccc(Cn7n[n]5c(c5[n]4cccc5)c7)cc6)[n]4ccccc4c4[n]9nn(c4)Cc4ccc(Cn5n[n]3c(c3[n]2cccc3)c5)cc4)cc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O=CN(C)C.O=CN(C)C
Title of publication	Synthesis, structure, stability and antimicrobial activity of a ruthenium(II) helicate derived from a bis-bidentate "click" pyridyl-1,2,3-triazole ligand
Authors of publication	Kumar, Sreedhar V.; Lo, Warrick K.C.; Brooks, Heather J.L.; Crowley, James D.
Journal of publication	Inorganica Chimica Acta
Year of publication	2015
Journal volume	425
Pages of publication	1 - 6
a	24.007 ± 0.0011 Å
b	14.6606 ± 0.0012 Å
c	26.57 ± 0.0012 Å
α	90°
β	92.563 ± 0.004°
γ	90°
Cell volume	9342.1 ± 1 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.1439
Residual factor for significantly intense reflections	0.0958
Weighted residual factors for significantly intense reflections	0.2509
Weighted residual factors for all reflections included in the refinement	0.2875
Goodness-of-fit parameter for all reflections included in the refinement	0.896
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518313.cif
127929	2014-11-27	cif/ Adding structures of 1518313 via cif-deposit CGI script.	1518313.cif