Information card for entry 7710593

Structure parameters

• Formula: C28 H70 N6 Na3 O30 Sc2
• Calculated formula: C28 H48 N6 Na3 O19 Sc2
• Title of publication: Synthesis, solid-state, solution, and theoretical characterization of an “in-cage” scandium-NOTA complex
• Authors of publication: Aldrich, Kelly E.; Popov, Ivan A.; Root, Harrison D.; Batista, Enrique R.; Greer, Samuel M.; Kozimor, Stosh A.; Lilley, Laura M.; Livshits, Maksim Y.; Mocko, Veronika; Janicke, Michael T.; Scott, Brian L.; Stein, Benjamin W.; Yang, Ping
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 34.9608 ± 0.0007 Å
• b: 19.7499 ± 0.0004 Å
• c: 14.5059 ± 0.0003 Å
• α: 90°
• β: 107.905 ± 0.001°
• γ: 90°
• Cell volume: 9530.8 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No