Information card for entry 7044358

Structure parameters

• Formula: C32 H37 I N4 U
• Calculated formula: C32 H37 I N4 U
• SMILES: [U]1234567(N8c9c([N]2=C(C=C(N3c2c([N]1=C(C=C8C)C)cccc2)C)C)cccc9)[c]1([c]7([c]5(C)[c]4(C)[c]61C)C)C.[I-]
• 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: 13.7325 ± 0.0006 Å
• b: 14.3766 ± 0.0006 Å
• c: 17.8153 ± 0.0009 Å
• α: 90°
• β: 98.805 ± 0.002°
• γ: 90°
• Cell volume: 3475.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0914
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1415
• Weighted residual factors for all reflections included in the refinement: 0.1542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No