Information card for entry 7052979

Structure parameters

• Formula: C126 H159 Er N18 O23
• Calculated formula: C103 H97 Er N18 O15
• Title of publication: 1,2,4-Triazine-picolinamide functionalized, nonadentate chelates for the segregation of lanthanides(iii) and actinides(iii) in biphasic systems
• Authors of publication: Guillet, Gary L.; Hyatt, I. F. Dempsey; Hillesheim, Patrick C.; Abboud, Khalil A.; Scott, Michael J.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2013
• Journal volume: 37
• Journal issue: 1
• Pages of publication: 119
• a: 21.31 ± 0.002 Å
• b: 21.575 ± 0.002 Å
• c: 25.924 ± 0.002 Å
• α: 82.036 ± 0.002°
• β: 86.57 ± 0.001°
• γ: 84.975 ± 0.001°
• Cell volume: 11744.8 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0739
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1521
• Weighted residual factors for all reflections included in the refinement: 0.1607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No