Crystallography Open Database

Information card for entry 1558491

Preview

Coordinates	1558491.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H14 N4
Calculated formula	C19 H14 N4
SMILES	c1(ccccc1)N1N=C(CC1)/C=C(/c1ccc(cc1)C#N)C#N
Title of publication	Lasing Properties Activation by Constitutional Isomerism of an Electron-Accepting Group
Authors of publication	Szukalski, Adam; Haupa, Karolina A.; Janczak, Jan; Przybył, Bartosz; Sznitko, Lech; Myśliwiec, Jarosław
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2020
Journal volume	124
Journal issue	25
Pages of publication	13845 - 13857
a	16.0816 ± 0.0008 Å
b	18.5757 ± 0.001 Å
c	5.1129 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1527.36 ± 0.14 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0724
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0498
Weighted residual factors for all reflections included in the refinement	0.0542
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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