Information card for entry 7153167

Structure parameters

• Common name: Methiodide of km1291
• Chemical name: (N,N')-Bis-methyliodide adduct of (1S,2R)-2-(Methyl-pyridin-3-ylmethyl-amino)-1-phenyl-propan-1-ol
• Formula: C18 H26 I2 N2 O
• Calculated formula: C18 H26 I2 N2 O
• SMILES: [I-].[I-].O[C@@H](c1ccccc1)[C@H]([N+](C)(Cc1c[n+](ccc1)C)C)C
• Title of publication: Coordinating chiral ionic liquids.
• Authors of publication: Vasiloiu, Maria; Leder, Sonja; Gaertner, Peter; Mereiter, Kurt; Bica, Katharina
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 46
• Pages of publication: 8092 - 8102
• a: 8.6242 ± 0.0006 Å
• b: 14.6111 ± 0.001 Å
• c: 9.004 ± 0.0006 Å
• α: 90°
• β: 115.147 ± 0.001°
• γ: 90°
• Cell volume: 1027.05 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0211
• Residual factor for significantly intense reflections: 0.0209
• Weighted residual factors for significantly intense reflections: 0.0523
• Weighted residual factors for all reflections included in the refinement: 0.0524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No