Information card for entry 1506367

Structure parameters

• Formula: C43 H41 B N2
• Calculated formula: C43 H41 B N2
• SMILES: n1(c[n+](cc1)[C@@H](c1ccccc1)C)[C@@H](c1ccccc1)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Identification of 1,3-dialkylimidazolium salt supramolecular aggregates in solution.
• Authors of publication: Consorti, Crestina S.; Suarez, Paulo A. Z.; de Souza, Roberto F.; Burrow, Robert A.; Farrar, David H.; Lough, Alan J.; Loh, Watson; da Silva, Luis H. M.; Dupont, Jairton
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2005
• Journal volume: 109
• Journal issue: 10
• Pages of publication: 4341 - 4349
• a: 8.484 ± 0.005 Å
• b: 19.347 ± 0.005 Å
• c: 19.586 ± 0.005 Å
• α: 90°
• β: 90.506 ± 0.005°
• γ: 90°
• Cell volume: 3215 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No