Information card for entry 4021510

Structure parameters

• Common name: 3aptolBr
• Formula: C59.67 H82.67 Br3 N9 O8.67
• Calculated formula: C52 H42.5 Br3 N8.5 O2.75
• Title of publication: A Conformationally Flexible, Urea-Based Tripodal Anion Receptor: Solid-State, Solution, and Theoretical Studies
• Authors of publication: David R. Turner; Martin J. Paterson; Jonathan W. Steed
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 1598 - 1608
• a: 14.3365 ± 0.0009 Å
• b: 19.7335 ± 0.0019 Å
• c: 26.4104 ± 0.0019 Å
• α: 97.923 ± 0.005°
• β: 90.04 ± 0.004°
• γ: 106.804 ± 0.005°
• Cell volume: 7077.9 ± 1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2527
• Residual factor for significantly intense reflections: 0.1228
• Weighted residual factors for significantly intense reflections: 0.2976
• Weighted residual factors for all reflections included in the refinement: 0.3475
• Goodness-of-fit parameter for all reflections included in the refinement: 0.904
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No