Information card for entry 4029931

Structure parameters

• Formula: C39 H57 Br3 N6 O3
• Calculated formula: C39 H57 Br3 N6 O3
• SMILES: [Br-].[Br-].[Br-].c1(c(c(c(c(c1C)Cn1c[n+](cc1)[C@@H]1[C@@H](O)CCCC1)C)Cn1c[n+](cc1)[C@@H]1[C@@H](O)CCCC1)C)Cn1c[n+](cc1)[C@@H]1[C@@H](O)CCCC1
• Title of publication: Chiral imidazolium receptors for citrate and malate: the importance of the preorganization.
• Authors of publication: Faggi, Enrico; Porcar, Raúl; Bolte, Michael; Luis, Santiago V.; García-Verdugo, Eduardo; Alfonso, Ignacio
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 19
• Pages of publication: 9141 - 9149
• a: 10.1068 ± 0.0003 Å
• b: 11.4613 ± 0.0003 Å
• c: 20.4388 ± 0.0007 Å
• α: 77.611 ± 0.003°
• β: 83.791 ± 0.003°
• γ: 79.541 ± 0.002°
• Cell volume: 2268.11 ± 0.12 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1178
• Residual factor for significantly intense reflections: 0.0999
• Weighted residual factors for significantly intense reflections: 0.3166
• Weighted residual factors for all reflections included in the refinement: 0.3346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.347
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No