Crystallography Open Database

Information card for entry 7242677

Preview

Coordinates	7242677.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H19 Br3 N4 O
Calculated formula	C20 H19 Br3 N4 O
SMILES	[Br-].[Br-].[Br-].n1c(cc(cc1c1cc[nH+]cc1)c1c[nH+]ccc1)c1cc[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	4.8625 ± 0.0006 Å
b	27.236 ± 0.003 Å
c	16.031 ± 0.002 Å
α	90°
β	97.22 ± 0.004°
γ	90°
Cell volume	2106.2 ± 0.4 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0718
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.0854
Weighted residual factors for all reflections included in the refinement	0.0954
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.	7242677.cif
264346	2021-04-21	cif/ Adding structures of 7242677, 7242678, 7242679 via cif-deposit CGI script.	7242677.cif