Information card for entry 7044359

Structure parameters

• Formula: C32 H37 Cl N4 Th
• Calculated formula: C32 H37 Cl N4 Th
• SMILES: [Th]1234567(Cl)([N]8=C(C=C(N3c3ccccc3N2C(=CC(=[N]1c1c8cccc1)C)C)C)C)[c]1([c]5([c]7([c]4([c]61C)C)C)C)C
• 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: 10.4328 ± 0.0005 Å
• b: 11.7779 ± 0.0006 Å
• c: 14.0722 ± 0.0007 Å
• α: 112.907 ± 0.002°
• β: 90.535 ± 0.003°
• γ: 92.754 ± 0.002°
• Cell volume: 1590.2 ± 0.14 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: 0.0252
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.0432
• Weighted residual factors for all reflections included in the refinement: 0.0437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No