Crystallography Open Database

Information card for entry 2238775

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Structure parameters

Chemical name	<i>N</i>,<i>N</i>'-Bis(2-aminobenzyl)ethane-1,2-diaminium dinitrate
Formula	C16 H24 N6 O6
Calculated formula	C16 H24 N6 O6
SMILES	Nc1ccccc1C[NH2+]CC[NH2+]Cc1ccccc1N.N(=O)(=O)[O-].N(=O)(=O)[O-]
Title of publication	<i>N</i>,<i>N</i>'-Bis(2-aminobenzyl)ethane-1,2-diaminium dinitrate
Authors of publication	Garza Rodríguez, Luis Ángel; Elizondo Martínez, Perla; Bernès, Sylvain; Nájera Martínez, Blanca; Pérez Rodríguez, Nancy
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	o1643 - o1644
a	11.041 ± 0.005 Å
b	5.76 ± 0.004 Å
c	30.069 ± 0.013 Å
α	90°
β	90°
γ	90°
Cell volume	1912.3 ± 1.8 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 1 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1042
Residual factor for significantly intense reflections	0.0612
Weighted residual factors for significantly intense reflections	0.1443
Weighted residual factors for all reflections included in the refinement	0.1799
Goodness-of-fit parameter for all reflections included in the refinement	1.612
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
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238775.cif
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238775.cif
91191	2013-12-09	cif/ Adding structures of 2238775 via cif-deposit CGI script.	2238775.cif