Crystallography Open Database

Information card for entry 2021752

2021751 << 2021752 >> 2021753

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Structure parameters

Chemical name	4'-[4-(Pyrazin-2-yl)phenyl]-4,2':6',4''-terpyridine
Formula	C25 H17 N5
Calculated formula	C25 H17 N5
SMILES	n1ccc(cc1)c1nc(cc(c1)c1ccc(cc1)c1nccnc1)c1ccncc1
Title of publication	Structural characterization of a hybrid terpyridine‒pyrazine ligand and its one-dimensional Zn^II^ coordination polymer: a computational approach to <i>conventional</i> and <i>nonconventional</i> intermolecular interactions
Authors of publication	Granifo, Juan; Gaviño, Rubén; Suárez, Sebastián; Baggio, Ricardo
Journal of publication	Acta Crystallographica Section C
Year of publication	2019
Journal volume	75
Journal issue	9
a	8.6303 ± 0.0006 Å
b	10.4227 ± 0.0007 Å
c	11.3529 ± 0.0005 Å
α	74.989 ± 0.005°
β	82.851 ± 0.004°
γ	75.116 ± 0.006°
Cell volume	951.43 ± 0.11 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1001
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1229
Weighted residual factors for all reflections included in the refinement	0.1533
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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