Information card for entry 4022851

Structure parameters

• Formula: C36 H50.25 Br5 N8 O7.5
• Calculated formula: C36 H45 Br5 N8 O7.5
• Title of publication: Evaluation of the Binding Ability of a Novel Dioxatetraazamacrocyclic Receptor that Contains Two Phenanthroline Units: Selective Uptake of Carboxylate Anions
• Authors of publication: Carla Cruz; Rita Delgado; Michael G. B. Drew; Vítor Félix
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 4023 - 4034
• a: 13.557 ± 0.0018 Å
• b: 15.5423 ± 0.0018 Å
• c: 20.862 ± 0.003 Å
• α: 90 ± 0.01°
• β: 96.51 ± 0.011°
• γ: 90 ± 0.01°
• Cell volume: 4367.3 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.2147
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 0.74
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No