Crystallography Open Database

Information card for entry 7234543

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Coordinates	7234543.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H12 N4
Calculated formula	C15 H12 N4
SMILES	n1ccc(N(c2ccncc2)c2ccncc2)cc1
Title of publication	Effect of intercalation and chromophore arrangement on the linear and nonlinear optical properties of model aminopyridine push-pull molecules
Authors of publication	Filip Bures; Daniel Cvejn; Klara Melanova; Ludvik Benes; Jan Svoboda; Vitezslav Zima; Oldrich Pytela; Tomas Mikysek; Zdenka Ruzickova; I. V. Kityk; Artur Wojciechowski; Nasser AlZayed
Journal of publication	Journal of Materials Chemistry C
Year of publication	2016
Journal volume	4
Pages of publication	468 - 478
a	8.708 ± 0.0004 Å
b	15.9311 ± 0.0009 Å
c	9.559 ± 0.0006 Å
α	90°
β	111.714 ± 0.004°
γ	90°
Cell volume	1232 ± 0.12 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 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	0.0599
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.0914
Weighted residual factors for all reflections included in the refinement	0.1038
Goodness-of-fit parameter for all reflections included in the refinement	1.123
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
219280 (current)	2019-10-11	cif/ Adding structures of 7234543 via cif-deposit CGI script.	7234543.cif