Crystallography Open Database

Information card for entry 4335161

Preview

Coordinates	4335161.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45.5 H31 N8 O Ru
Calculated formula	C45.5 H31 N8 O Ru
SMILES	[Ru]1234([n]5c(c6[n]1cccc6)cc(c1ccc6c(cccc6)c1)cc5c1[n]2cccc1)n1c(nc2c1cccc2)c1[n]4c(c2nc4c(n32)cccc4)ccc1.O.O=C(C)C
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	14.356 ± 0.003 Å
b	14.677 ± 0.004 Å
c	19.952 ± 0.005 Å
α	90.232 ± 0.016°
β	105.127 ± 0.015°
γ	104.184 ± 0.015°
Cell volume	3924.2 ± 1.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1319
Residual factor for significantly intense reflections	0.0752
Weighted residual factors for significantly intense reflections	0.1809
Weighted residual factors for all reflections included in the refinement	0.2021
Goodness-of-fit parameter for all reflections included in the refinement	0.989
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.	4335161.cif
169888	2015-10-30	cif/4 Fixing Z values and formulae	4335161.cif
101068	2014-02-10	cif/ Adding structures of 4335161 via cif-deposit CGI script.	4335161.cif