Information card for entry 7044360

Structure parameters

• Formula: C46 H56 N4 O2 Th
• Calculated formula: C46 H56 N4 O2 Th
• SMILES: [Th]123(Oc4c(cccc4C(C)C)C(C)C)(Oc4c(C(C)C)cccc4C(C)C)N4c5c(N1C(=CC(=[N]3c1ccccc1[N]2=C(C=C4C)C)C)C)cccc5
• Title of publication: New supporting ligands in actinide chemistry: tetramethyltetraazaannulene complexes with thorium and uranium
• Authors of publication: Hohloch, Stephan; Garner, Mary E.; Parker, Bernard F.; Arnold, John
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 11.203 ± 0.003 Å
• b: 17.832 ± 0.004 Å
• c: 20.941 ± 0.005 Å
• α: 90°
• β: 101.962 ± 0.005°
• γ: 90°
• Cell volume: 4092.6 ± 1.7 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 2 K
• Number of distinct elements: 5
• 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: 0.044
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No