Crystallography Open Database

Information card for entry 4348287

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Structure parameters

Formula	C12 H14 N6 O9
Calculated formula	C12 H14 N6 O9
SMILES	c1c[nH+]ccc1c1nnc(o1)c1cc[nH+]cc1.N(=O)(=O)[O-].N(=O)(=O)[O-].O.O
Title of publication	Inorganic anion-assisted supramolecular assemblies of bent dipyridines: effects of anionic geometries on hydrogen-bonding networks
Authors of publication	Ding, Xue-Hua; Wang, Shi; Li, Yong-Hua; Huang, Wei
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2015
Journal volume	2
Journal issue	3
Pages of publication	263
a	7.4845 ± 0.0015 Å
b	18.648 ± 0.004 Å
c	11.768 ± 0.002 Å
α	90°
β	90.46 ± 0.03°
γ	90°
Cell volume	1642.4 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.1196
Residual factor for significantly intense reflections	0.065
Weighted residual factors for significantly intense reflections	0.141
Weighted residual factors for all reflections included in the refinement	0.1657
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4348287.cif
232864	2019-11-23	cif/ Adding structures of 4348287, 4348288, 4348289, 4348290, 4348291, 4348292, 4348293 via cif-deposit CGI script.	4348287.cif