Crystallography Open Database

Information card for entry 7054063

Preview

Coordinates	7054063.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 F6 N8 O6 S2
Calculated formula	C18 H18 F6 N8 O6 S2
SMILES	n1(C)nnc(c1)c1[n+](C)nc(c2c1cccc2)c1c[n+](C)nn1C.[O-]S(=O)(=O)C(F)(F)F.[O-]S(=O)(=O)C(F)(F)F
Title of publication	Dinuclear ruthenium complexes containing a new ditopic phthalazin-bis(triazole) ligand that promotes metal‒metal interactions
Authors of publication	Aguiló, Joan; Naeimi, Atena; Bofill, Roger; Mueller-Bunz, Helge; Llobet, Antoni; Escriche, Lluís; Sala, Xavier; Albrecht, Martin
Journal of publication	New Journal of Chemistry
Year of publication	2014
Journal volume	38
Journal issue	5
Pages of publication	1980
a	23.156 ± 0.001 Å
b	8.0465 ± 0.0003 Å
c	26.901 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	5012.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0918
Residual factor for significantly intense reflections	0.087
Weighted residual factors for significantly intense reflections	0.164
Weighted residual factors for all reflections included in the refinement	0.1661
Goodness-of-fit parameter for all reflections included in the refinement	1.194
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
180094 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/40.	7054063.cif
109576	2014-04-16	cif/ Adding structures of 7054063, 7054064, 7054065 via cif-deposit CGI script.	7054063.cif