Information card for entry 2203934

Structure parameters

• Chemical name: N,N,N',N'-Tetrakis(2-pyridiniomethyl)-1,3-diaminopropane tetraperchlorate hydrate
• Formula: C27 H36 Cl4 N6 O17
• Calculated formula: C27 H36 Cl4 N6 O17
• SMILES: N(CCCN(Cc1[nH+]cccc1)Cc1[nH+]cccc1)(Cc1[nH+]cccc1)Cc1[nH+]cccc1.O.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: <i>N,N,N</i>',<i>N</i>'-Tetrakis(2-pyridiniomethyl)-1,3-diaminopropane tetraperchlorate monohydrate
• Authors of publication: Fujihara, Takashi; Saito, Miki; Nagasawa, Akira
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: o1126 - o1128
• a: 11.6648 ± 0.0006 Å
• b: 12.3882 ± 0.0006 Å
• c: 12.5333 ± 0.0006 Å
• α: 92.168 ± 0.001°
• β: 91.05 ± 0.001°
• γ: 92.252 ± 0.001°
• Cell volume: 1808.09 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1775
• Weighted residual factors for all reflections included in the refinement: 0.1829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes