Crystallography Open Database

Information card for entry 7242679

Preview

Coordinates	7242679.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H19 Cl3 N4 O13
Calculated formula	C20 H19 Cl3 N4 O13
SMILES	Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].n1c(c2cc[nH+]cc2)cc(c2c[nH+]ccc2)cc1c1cc[nH+]cc1.O
Title of publication	Anion-dependent structural variations and charge transport property analysis of 4′-(3-pyridyl)-4,2′:6′,4′′-terpyridinium salts
Authors of publication	Hossain, Anowar; Dey, Arka; Seth, Saikat Kumar; Ray, Partha Pratim; Ortega-Castro, Joaquín; Frontera, Antonio; Mukhopadhyay, Subrata
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	19
Pages of publication	3569 - 3581
a	7.9128 ± 0.0005 Å
b	12.1194 ± 0.0007 Å
c	14.6144 ± 0.0009 Å
α	111.868 ± 0.003°
β	97.267 ± 0.003°
γ	95.94 ± 0.003°
Cell volume	1272.82 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.081
Residual factor for significantly intense reflections	0.074
Weighted residual factors for significantly intense reflections	0.2187
Weighted residual factors for all reflections included in the refinement	0.2272
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
265948 (current)	2021-06-05	cif/ Updating files of 7242677, 7242678, 7242679 Original log message: Adding full bibliography for 7242677--7242679.cif.	7242679.cif
264346	2021-04-21	cif/ Adding structures of 7242677, 7242678, 7242679 via cif-deposit CGI script.	7242679.cif