Information card for entry 4504388

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 ų
• 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 Fobs: No