Crystallography Open Database

Information card for entry 2238898

Preview

Structure parameters

Chemical name	Ethane-1,2-diaminium 2,2'-[terephthaloylbis(azanediyl)]diacetate tetrahydrate
Formula	C14 H28 N4 O10
Calculated formula	C14 H28 N4 O10
SMILES	c1(ccc(cc1)C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-].C([NH3+])C[NH3+].O.O.O.O
Title of publication	Ethane-1,2-diaminium 2,2'-[terephthaloylbis(azanediyl)]diacetate tetrahydrate
Authors of publication	Pook, Niels-Patrick; Gjikaj, Mimoza; Adam, Arnold
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	o1731
a	7.371 ± 0.0011 Å
b	9.0675 ± 0.0011 Å
c	14.704 ± 0.002 Å
α	90°
β	105.041 ± 0.011°
γ	90°
Cell volume	949.1 ± 0.2 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.0442
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0934
Weighted residual factors for all reflections included in the refinement	0.0963
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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.	2238898.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.	2238898.cif
92277	2014-01-12	cif/ Adding structures of 2238898 via cif-deposit CGI script.	2238898.cif