Crystallography Open Database

Information card for entry 4507479

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Structure parameters

Formula	C16 H32 N8 O8
Calculated formula	C16 H32 N8 O8
SMILES	C1(C2NCCN=2)=[NH+]CCN1.C(=O)(/C=C/C(=O)[O-])[O-].O.O.C1(C2NCCN=2)=[NH+]CCN1.O.O
Title of publication	Molecular Networks Created by Charge-Assisted Hydrogen Bonding in Carboxylate Salts of a Bis(amidine)
Authors of publication	Lie, Sharon; Maris, Thierry; Malveau, Cédric; Beaudoin, Daniel; Helzy, Fatima; Wuest, James D.
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	5
Pages of publication	1872
a	6.9051 ± 0.0003 Å
b	17.6822 ± 0.0008 Å
c	9.3199 ± 0.0004 Å
α	90°
β	109.521 ± 0.002°
γ	90°
Cell volume	1072.53 ± 0.08 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0376
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.1064
Weighted residual factors for all reflections included in the refinement	0.1068
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4507479.cif
179610	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/74.	4507479.cif
107967	2014-03-25	cif/4 Changing the entity to the proper non-English character for many entries in subdir 4	4507479.cif
85528	2013-05-07	cif/ Adding structures of 4507479 via cif-deposit CGI script.	4507479.cif