Crystallography Open Database

Information card for entry 7155036

Preview

Coordinates	7155036.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H14 N4
Calculated formula	C20 H14 N4
SMILES	c1(c2ccccn2)nc(cc(c1)c1ccncc1)c1ccccn1
Title of publication	Tuning the photophysical properties of 4'-substituted terpyridines - an experimental and theoretical study.
Authors of publication	Maroń, Anna; Szlapa, Agata; Klemens, Tomasz; Kula, Slawomir; Machura, Barbara; Krompiec, Stanisław; Małecki, Jan Grzegorz; Switlicka-Olszewska, Anna; Erfurt, Karol; Chrobok, Anna
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	15
Pages of publication	3793 - 3808
a	11.1295 ± 0.0008 Å
b	11.4081 ± 0.001 Å
c	12.1912 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1547.9 ± 0.2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	3
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0578
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.0987
Weighted residual factors for all reflections included in the refinement	0.1038
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation probe	x-ray
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
182781 (current)	2016-05-06	cif/ Updating files of 7155034, 7155035, 7155036, 7155037 Original log message: Adding full bibliography for 7155034--7155037.cif.	7155036.cif
178323	2016-03-18	cif/ Adding structures of 7155034, 7155035, 7155036, 7155037 via cif-deposit CGI script.	7155036.cif