Information card for entry 7150870

Structure parameters

• Common name: Bis2,6pyr-cyclen
• Formula: C23 H64 Cl7 N9 O6
• Calculated formula: C23 H62 Cl7 N9 O6
• Title of publication: Cyclen-based bismacrocycles for biological anion recognition. A potentiometric and NMR study of AMP, ADP and ATP nucleotide complexation
• Authors of publication: Delépine, Anne-Sophie; Tripier, Raphaël; Handel, Henri
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 1743 - 1750
• a: 7.5917 ± 0.0005 Å
• b: 17.728 ± 0.0011 Å
• c: 14.962 ± 0.001 Å
• α: 90°
• β: 98.148 ± 0.006°
• γ: 90°
• Cell volume: 1993.3 ± 0.2 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0639
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No