Crystallography Open Database

Information card for entry 2238828

Preview

Coordinates	2238828.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis(2,4,6-triamino-1,3,5-triazin-1-ium) 2-[bis(carboxylatomethyl)azaniumyl]acetate trihydrate
Formula	C12 H27 N13 O9
Calculated formula	C12 H27 N13 O9
SMILES	c1(nc([nH+]c(n1)N)N)N.c1(nc([nH+]c(n1)N)N)N.[NH+](CC(=O)[O-])(CC(=O)[O-])CC(=O)[O-].O.O.O
Title of publication	Bis(2,4,6-triamino-1,3,5-triazin-1-ium) 2-[bis(carboxylatomethyl)azaniumyl]acetate trihydrate
Authors of publication	Hoxha, Kreshnik; Prior, Timothy J.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	o1674 - o1675
a	6.7117 ± 0.0011 Å
b	12.1495 ± 0.0019 Å
c	13.102 ± 0.003 Å
α	82.714 ± 0.015°
β	89.252 ± 0.016°
γ	83.238 ± 0.013°
Cell volume	1052.4 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.141
Residual factor for significantly intense reflections	0.0843
Weighted residual factors for significantly intense reflections	0.2137
Weighted residual factors for all reflections included in the refinement	0.2435
Goodness-of-fit parameter for all reflections included in the refinement	0.951
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
176798 (current)	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.	2238828.cif
91253	2013-12-09	cif/ Adding structures of 2238828 via cif-deposit CGI script.	2238828.cif