Information card for entry 4023794

Structure parameters

• Formula: C86 H120 N22 O35
• Calculated formula: C86 H106 N22 O37
• Title of publication: Polyfunctional Recognition of Pyridinedicarboxylate Anions with Macrocyclic Polyamine Receptors Containing Heteroaromatic Groups
• Authors of publication: Carla Bazzicalupi; Andrea Bencini; Antonio Bianchi; Claudia Borri; Andrea Danesi; Enrique García-España; Claudia Giorgi; Barbara Valtancoli
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 8286 - 8295
• a: 15.406 ± 0.002 Å
• b: 30.106 ± 0.003 Å
• c: 21.455 ± 0.002 Å
• α: 90°
• β: 100.943 ± 0.008°
• γ: 90°
• Cell volume: 9770.2 ± 1.8 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2429
• Residual factor for significantly intense reflections: 0.0808
• Weighted residual factors for significantly intense reflections: 0.1911
• Weighted residual factors for all reflections included in the refinement: 0.2533
• Goodness-of-fit parameter for all reflections included in the refinement: 0.795
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No