Crystallography Open Database

Information card for entry 7155034

Preview

Coordinates	7155034.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H20 N4
Calculated formula	C23 H20 N4
SMILES	n1c(c2ncccc2)cc(c2ccc(N(C)C)cc2)cc1c1ccccn1
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	15.2591 ± 0.0005 Å
b	7.75811 ± 0.00018 Å
c	16.2453 ± 0.0004 Å
α	90°
β	105.972 ± 0.003°
γ	90°
Cell volume	1848.91 ± 0.09 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	3
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	0.0494
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1163
Weighted residual factors for all reflections included in the refinement	0.1237
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	7155034.cif
178323	2016-03-18	cif/ Adding structures of 7155034, 7155035, 7155036, 7155037 via cif-deposit CGI script.	7155034.cif