Crystallography Open Database

Information card for entry 4335162

Preview

Coordinates	4335162.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H32 Cl2 N8 O8 Ru
Calculated formula	C50 H32 Cl2 N8 O8 Ru
SMILES	[Ru]1234([n]5c(c6[n]1cccc6)cc(c1ccc6c7c8c(cccc8ccc17)cc6)cc5c1[n]2cccc1)[n]1c([nH]c2ccccc12)c1[n]4c(ccc1)c1[nH]c2c([n]31)cccc2.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Synthesis, Structural Characterization, and Photophysical, Spectroelectrochemical, and Anion-Sensing Studies of Heteroleptic Ruthenium(II) Complexes Derived from 4'-Polyaromatic-Substituted Terpyridine Derivatives and 2,6-Bis(benzimidazol-2-yl)pyridine
Authors of publication	Dinesh Maity; Shyamal Das; Sourav Mardanya; Sujoy Baitalik
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	6820 - 6838
a	12.3047 ± 0.0009 Å
b	19.7234 ± 0.0016 Å
c	19.5156 ± 0.0015 Å
α	90°
β	90.466 ± 0.004°
γ	90°
Cell volume	4736.1 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.1644
Residual factor for significantly intense reflections	0.0674
Weighted residual factors for significantly intense reflections	0.1568
Weighted residual factors for all reflections included in the refinement	0.1805
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
179454 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/51.	4335162.cif
101069	2014-02-10	cif/ Adding structures of 4335162 via cif-deposit CGI script.	4335162.cif