Information card for entry 4314643

Structure parameters

• Formula: C76 H88 N4 O Th
• Calculated formula: C76 H88 N4 O Th
• SMILES: [Th]123456(N(c7c(cccc7C(C)C)C(C)C)[C]74=[C]5(N1c1c(cccc1C(C)C)C(C)C)c1cccc5cccc7c15)(N(c1c(cccc1C(C)C)C(C)C)[C]16=[C]3(N2c2c(cccc2C(C)C)C(C)C)c2cccc3cccc1c23)[O]1CCCC1
• Title of publication: Actinide Redox-Active Ligand Complexes: Reversible Intramolecular Electron-Transfer in U(dpp-BIAN)2/U(dpp-BIAN)2(THF)
• Authors of publication: Eric J. Schelter; Ruilian Wu; Brian L. Scott; Joe D. Thompson; Thibault Cantat; Kevin D. John; Enrique R. Batista; David E. Morris; Jaqueline L. Kiplinger
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 924 - 933
• a: 17.1974 ± 0.0019 Å
• b: 18.163 ± 0.002 Å
• c: 24.98 ± 0.003 Å
• α: 108.072 ± 0.002°
• β: 101.114 ± 0.002°
• γ: 101.312 ± 0.002°
• Cell volume: 6999.3 ± 1.4 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 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: 0.0946
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No