Information card for entry 7044024

Structure parameters

• Formula: C72 H84 N16 O2 Th2
• Calculated formula: C72 H84 N16 O2 Th2
• SMILES: c12cc3c(cc2[N]([Th]24567(O1)N(CCN(CCN4c1cccc[n]51)CCN6c1cccc[n]71)c1cccc[n]21)c1c(cccc1C(C)C)C(C)C)O[Th]12456([N]3c3c(cccc3C(C)C)C(C)C)N(CCN(CCN2c2cccc[n]42)CCN5c2cccc[n]62)c2cccc[n]12
• Title of publication: Benzoquinonoid-bridged dinuclear actinide complexes
• Authors of publication: Hohloch, Stephan; Pankhurst, James R.; Jaekel, Esther E.; Parker, Bernard F.; Lussier, Daniel J.; Garner, Mary E.; Booth, Corwin H.; Love, Jason B.; Arnold, John
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 27.6164 ± 0.0006 Å
• b: 16.1837 ± 0.0003 Å
• c: 22.0451 ± 0.0005 Å
• α: 90°
• β: 127.69 ± 0.001°
• γ: 90°
• Cell volume: 7796.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No