Information card for entry 2204439

Structure parameters

• Chemical name: N-Methyl-N-(2-pyridiniomethyl)-2-[N-(2-pyridiniomethyl)methylamino]- N-(2-pyridylmethyl)ethanaminium tris(perchlorate)
• Formula: C22 H30 Cl3 N5 O12
• Calculated formula: C22 H30 Cl3 N5 O12
• SMILES: [nH+]1ccccc1CN(C)CC[N+](C)(Cc1[nH+]cccc1)Cc1ncccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: <i>N</i>-Methyl-<i>N</i>-(2-pyridiniomethyl)-2-[<i>N</i>-(2-pyridiniomethyl)methylamino]-<i>N</i>-(2-pyridylmethyl)ethanaminium tris(perchlorate)
• Authors of publication: Rompel, Annette; Bond, Andrew D.; McKenzie, Christine J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o1987 - o1988
• a: 13.6004 ± 0.0003 Å
• b: 8.7668 ± 0.0002 Å
• c: 23.544 ± 0.0005 Å
• α: 90°
• β: 98.493 ± 0.001°
• γ: 90°
• Cell volume: 2776.41 ± 0.11 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1446
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes