Information card for entry 4504387

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 ų
• 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 Fobs: No