Information card for entry 4022850

Structure parameters

• Formula: C36 H50.5 Cl5 N8 O8
• Calculated formula: C36 H45 Cl5 N8 O8
• 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: 12.69 ± 0.017 Å
• b: 13.607 ± 0.017 Å
• c: 15.42 ± 0.019 Å
• α: 110.49 ± 0.01°
• β: 109.04 ± 0.01°
• γ: 98.58 ± 0.01°
• Cell volume: 2251 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1481
• Residual factor for significantly intense reflections: 0.1133
• Weighted residual factors for significantly intense reflections: 0.2289
• Weighted residual factors for all reflections included in the refinement: 0.2433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No