Information card for entry 7044356

Structure parameters

• Formula: C44 H44 Cl4 N8 U2
• Calculated formula: C44 H44 Cl4 N8 U2
• SMILES: [U]1234([Cl][U]567([Cl]4)(Cl)N4c8c(cccc8)N5C(=CC(C)=[N]7c5c(cccc5)[N]6=C(C)C=C4C)C)(Cl)N4c5c(cccc5)N1C(=CC(C)=[N]3c1c(cccc1)[N]2=C(C=C4C)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: 11.9519 ± 0.0005 Å
• b: 16.7752 ± 0.0007 Å
• c: 11.8899 ± 0.0005 Å
• α: 90°
• β: 117.261 ± 0.002°
• γ: 90°
• Cell volume: 2119.09 ± 0.16 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0494
• Weighted residual factors for all reflections included in the refinement: 0.0519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No