Information card for entry 7150412

Structure parameters

• Common name: trisester
• Formula: C41 H50 Br3 Cl6 N3 O6
• Calculated formula: C41 H50 Br3 Cl6 N3 O6
• Title of publication: Pyridinium CH...anion and pi-stacking interactions in modular tripodal anion binding hosts: ATP binding and solid-state chiral induction.
• Authors of publication: Belcher, Warwick J.; Fabre, Muriel; Farhan, Tamer; Steed, Jonathan W.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 5
• Pages of publication: 781 - 786
• a: 10.8286 ± 0.0008 Å
• b: 18.3316 ± 0.0012 Å
• c: 24.2103 ± 0.0014 Å
• α: 90°
• β: 100.766 ± 0.003°
• γ: 90°
• Cell volume: 4721.3 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.1347
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.1575
• Weighted residual factors for all reflections included in the refinement: 0.1764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No