Crystallography Open Database

Information card for entry 7155035

Preview

Coordinates	7155035.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H19 N3 O
Calculated formula	C26 H19 N3 O
SMILES	O(c1ccc(c2cc(nc(c2)c2ncccc2)c2ncccc2)c2c1cccc2)C
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	12.4993 ± 0.0004 Å
b	12.6093 ± 0.0005 Å
c	13.1403 ± 0.0005 Å
α	102.843 ± 0.003°
β	90.295 ± 0.003°
γ	94.809 ± 0.003°
Cell volume	2011.49 ± 0.13 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0792
Residual factor for significantly intense reflections	0.066
Weighted residual factors for significantly intense reflections	0.1803
Weighted residual factors for all reflections included in the refinement	0.2018
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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.	7155035.cif
178323	2016-03-18	cif/ Adding structures of 7155034, 7155035, 7155036, 7155037 via cif-deposit CGI script.	7155035.cif