Crystallography Open Database

Information card for entry 2243381

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Structure parameters

Chemical name	<i>N</i>,<i>N</i>',<i>N</i>''-Tris(pyridin-2-yl)benzene-1,3,5-tricarboxamide
Formula	C24 H18 N6 O3
Calculated formula	C24 H18 N6 O3
SMILES	O=C(Nc1ncccc1)c1cc(cc(c1)C(=O)Nc1ncccc1)C(=O)Nc1ncccc1
Title of publication	The missing crystal structure in the series of <i>N</i>,<i>N</i>',<i>N</i>''-tris(pyridin-2-yl)benzene-1,3,5-tricarboxamides: the 2-pyridinyl derivative
Authors of publication	Senior, Levi; Linden, Anthony
Journal of publication	Acta Crystallographica Section E
Year of publication	2020
Journal volume	76
Journal issue	6
Pages of publication	776 - 779
a	8.2807 ± 0.0001 Å
b	14.1554 ± 0.0001 Å
c	17.502 ± 0.0002 Å
α	90°
β	98.92 ± 0.001°
γ	90°
Cell volume	2026.71 ± 0.04 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0328
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0868
Weighted residual factors for all reflections included in the refinement	0.0883
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
251392 (current)	2020-05-02	cif/ hkl/ Adding structures of 2243381 via cif-deposit CGI script.	2243381.cif 2243381.hkl