Crystallography Open Database

Information card for entry 7054064

Preview

Coordinates	7054064.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 Cl3 I N8
Calculated formula	C16 H16 Cl3 I N8
SMILES	Cn1nnc(c1)c1[n+](C)nc(c2c1cccc2)c1cn(nn1)C.[I-].C(Cl)(Cl)Cl
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	16.5447 ± 0.0006 Å
b	6.8596 ± 0.0003 Å
c	19.1037 ± 0.0008 Å
α	90°
β	102.175 ± 0.004°
γ	90°
Cell volume	2119.31 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0412
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0578
Weighted residual factors for all reflections included in the refinement	0.0638
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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.	7054064.cif
109576	2014-04-16	cif/ Adding structures of 7054063, 7054064, 7054065 via cif-deposit CGI script.	7054064.cif