Information card for entry 2016752

Structure parameters

• Chemical name: <i>N</i>-{3-[(2-Ammonioethyl)amino]propyl}ethane-1,2-diaminium tris(trifluoromethanesulfonate)
• Formula: C10 H23 F9 N4 O9 S3
• Calculated formula: C10 H23 F9 N4 O9 S3
• SMILES: S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.[NH3+]CCNCCC[NH2+]CC[NH3+]
• Title of publication: <i>N</i>-{3-[(2-Ammonioethyl)amino]propyl}ethane-1,2-diaminium tris(trifluoromethanesulfonate): a salt of a folded triply protonated tetramine
• Authors of publication: Patroniak, Violetta; Radecka-Paryzek, Wanda; Kubicki, Maciej
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o511 - o513
• a: 9.1174 ± 0.0008 Å
• b: 10.5925 ± 0.0007 Å
• c: 12.269 ± 0.0013 Å
• α: 91.964 ± 0.007°
• β: 98.312 ± 0.008°
• γ: 91.333 ± 0.006°
• Cell volume: 1171.28 ± 0.18 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes