Crystallography Open Database

Information card for entry 4504387

Preview

Coordinates	4504387.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(H4TETA)(Hfum)4 3.3 (H2O)
Formula	C22 H40.6 N4 O19.3
Calculated formula	C22 H38 N4 O18
SMILES	C(=O)(/C=C/C(=O)[O-])O.C(C[NH2+]CC[NH2+]CC[NH3+])[NH3+].O.C(=O)(/C=C/C(=O)[O-])O.C(=O)(/C=C/C(=O)[O-])O.C(=O)(/C=C/C(=O)[O-])O.O
Title of publication	Characterization of Dicarboxylic Salts of Protonated Triethylenetetramine Useful for the Treatment of Copper-Related Pathologies†
Authors of publication	Wichmann, Kathrin A.; Boyd, Peter D. W.; Söhnel, Tilo; Allen, Grant R.; Phillips, Anthony R. J.; Cooper, Garth J. S.
Journal of publication	Crystal Growth & Design
Year of publication	2007
Journal volume	7
Journal issue	9
Pages of publication	1844
a	13.903 ± 0.005 Å
b	7.959 ± 0.005 Å
c	14.655 ± 0.005 Å
α	90 ± 0.005°
β	90°
γ	90°
Cell volume	1621.6 ± 1.3 Å³
Cell temperature	84 ± 2 K
Ambient diffraction temperature	84 ± 2 K
Number of distinct elements	4
Space group number	53
Hermann-Mauguin space group symbol	P m n a
Hall space group symbol	-P 2ac 2
Residual factor for all reflections	0.0725
Residual factor for significantly intense reflections	0.0668
Weighted residual factors for significantly intense reflections	0.1482
Weighted residual factors for all reflections included in the refinement	0.1517
Goodness-of-fit parameter for all reflections included in the refinement	1.143
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
179578 (current)	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 4/50/43.	4504387.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504387.cif
45099	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 4504387, 4504388, 4504389 via cif-deposit CGI script.	4504387.cif