Information card for entry 4347703

Structure parameters

• Formula: C24 H36 N8 Th
• Calculated formula: C24 H36 N8 Th
• SMILES: [Th]123456789%10([n]%11n1nnc%11C)(n1[n]2nnc1C)([c]1([c]9([c]3([c]4([c]51C)C)C)C)C)[c]1([c]6([c]%10([c]7([c]81C)C)C)C)C
• Title of publication: Synthesis, Characterization, and Density Functional Theory Analysis of Uranium and Thorium Complexes Containing Nitrogen-Rich 5-Methyltetrazolate Ligands.
• Authors of publication: Browne, Kevin P.; Maerzke, Katie A.; Travia, Nicholas E.; Morris, David E.; Scott, Brian L.; Henson, Neil J.; Yang, Ping; Kiplinger, Jaqueline L.; Veauthier, Jacqueline M.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 10
• Pages of publication: 4941 - 4950
• a: 15.2122 ± 0.0014 Å
• b: 12.3292 ± 0.0011 Å
• c: 13.8431 ± 0.0012 Å
• α: 90°
• β: 92.686 ± 0.002°
• γ: 90°
• Cell volume: 2593.5 ± 0.4 ų
• Cell temperature: 110 ± 1 K
• Ambient diffraction temperature: 110 ± 1 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: 0.0332
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.409
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No