Crystallography Open Database

Information card for entry 2242057

2242056 << 2242057 >> 2242058

Preview

Structure parameters

Chemical name	<i>N</i>^2^,<i>N</i>^3^,<i>N</i>^5^,<i>N</i>^6^-Tetrakis(pyridin-2-ylmethyl)pyrazine-2,3,5,6-tetracarboxamide
Formula	C32 H28 N10 O4
Calculated formula	C32 H28 N10 O4
SMILES	O=C(NCc1ncccc1)c1nc(c(nc1C(=O)NCc1ncccc1)C(=O)NCc1ncccc1)C(=O)NCc1ncccc1
Title of publication	Crystal structures of <i>N</i>^2^,<i>N</i>^3^,<i>N</i>^5^,<i>N</i>^6^-tetrakis(pyridin-2-ylmethyl)pyrazine-2,3,5,6-tetracarboxamide and <i>N</i>^2^,<i>N</i>^3^,<i>N</i>^5^,<i>N</i>^6^-tetrakis(pyridin-4-ylmethyl)pyrazine-2,3,5,6-tetracarboxamide
Authors of publication	Cati, Dilovan S.; Stoeckli-Evans, Helen
Journal of publication	Acta Crystallographica Section E
Year of publication	2017
Journal volume	73
Journal issue	2
Pages of publication	300 - 305
a	16.0754 ± 0.0019 Å
b	11.8602 ± 0.001 Å
c	18.495 ± 0.002 Å
α	90°
β	115.503 ± 0.013°
γ	90°
Cell volume	3182.6 ± 0.7 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.1633
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.1032
Weighted residual factors for all reflections included in the refinement	0.1289
Goodness-of-fit parameter for all reflections included in the refinement	0.719
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301807 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure.	2242057.cif 2242057.hkl
193931	2017-03-05	cif/ hkl/ Adding structures of 2242057, 2242058 via cif-deposit CGI script.	2242057.cif 2242057.hkl