Crystallography Open Database

Information card for entry 4504388

Preview

Coordinates	4504388.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(H4TETA)(Hmal)4 2(H2O)
Formula	C22 H39 N4 O18
Calculated formula	C22 H36 N4 O17
SMILES	OC(=O)/C=C\C(=O)[O-].C(=O)(/C=C\C(=O)[O-])O.C([NH2+]CC[NH2+]CC[NH3+])C[NH3+].O.OC(=O)/C=C\C(=O)[O-].C(=O)(/C=C\C(=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	13.261 ± 0.005 Å
b	9.342 ± 0.005 Å
c	11.266 ± 0.005 Å
α	90 ± 0.005°
β	91.01 ± 0.005°
γ	90 ± 0.005°
Cell volume	1395.5 ± 1.1 Å³
Cell temperature	83 K
Ambient diffraction temperature	83 ± 2 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0534
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1172
Weighted residual factors for all reflections included in the refinement	0.1241
Goodness-of-fit parameter for all reflections included in the refinement	1.157
Diffraction radiation wavelength	0.71069 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.	4504388.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504388.cif
45099	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 4504387, 4504388, 4504389 via cif-deposit CGI script.	4504388.cif