Information card for entry 7044364

Structure parameters

• Formula: C80 H98 Cl2 N8 O2 Th2
• Calculated formula: C80 H98 Cl2 N8 O2 Th2
• SMILES: [Th]1234([Cl][Th]567([Cl]1)(Oc1c(C(C)C)cccc1C(C)C)[N]1=C(C=C(N5c5ccccc5[N]6=C(C)C=C(N7c5c1cccc5)C)C)C)(Oc1c(C(C)C)cccc1C(C)C)N1c5ccccc5N2C(=CC(=[N]3c2c([N]4=C(C)C=C1C)cccc2)C)C.C(CCCC)C.c1ccccc1
• 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: 14.5644 ± 0.0006 Å
• b: 25.043 ± 0.0011 Å
• c: 20.6741 ± 0.0008 Å
• α: 90°
• β: 96.878 ± 0.002°
• γ: 90°
• Cell volume: 7486.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0472
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No