Information card for entry 2239123

Structure parameters

• Chemical name: Benzyltris[2-(dibenzylamino)ethyl]ammonium iodide
• Formula: C55 H61 I N4
• Calculated formula: C55 H61 I N4
• SMILES: [I-].[N+](CCN(Cc1ccccc1)Cc1ccccc1)(CCN(Cc1ccccc1)Cc1ccccc1)(CCN(Cc1ccccc1)Cc1ccccc1)Cc1ccccc1
• Title of publication: Benzyltris[2-(dibenzylamino)ethyl]ammonium iodide
• Authors of publication: Bello, Mollie J.; Brady, Sarah E.; Zakharov, Lev N.; Tyler, David R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: o5
• a: 11.1254 ± 0.001 Å
• b: 14.3871 ± 0.0013 Å
• c: 15.9525 ± 0.0015 Å
• α: 94.491 ± 0.003°
• β: 101.972 ± 0.003°
• γ: 106.229 ± 0.003°
• Cell volume: 2372.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0221
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.0479
• Weighted residual factors for all reflections included in the refinement: 0.0491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes