Information card for entry 4329942

Structure parameters

• Formula: C138 H180 N4 O5 Th
• Calculated formula: C120 H138 N4 O5 Th
• SMILES: c1(cc(cc(c1)C(C)(C)C)C(C)(C)C)[N]1=C(c2ccccc2)C=C(O[Th]2341([N](c1cc(cc(c1)C(C)(C)C)C(C)(C)C)=C(c1ccccc1)C=C(O4)c1ccccc1)(OC(=CC(=[N]2c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1ccccc1)c1ccccc1)[N](c1cc(cc(c1)C(C)(C)C)C(C)(C)C)=C(c1ccccc1)C=C(O3)c1ccccc1)c1ccccc1.O(CC)CC
• Title of publication: Bonding Trends Traversing the Tetravalent Actinide Series: Synthesis, Structural, and Computational Analysis of AnIV(Aracnac)4 Complexes (An = Th, U, Np, Pu; Aracnac = ArNC(Ph)CHC(Ph)O; Ar = 3,5-tBu2C6H3)
• Authors of publication: David D. Schnaars; Andrew J. Gaunt; Trevor W. Hayton; Matthew B. Jones; Ian Kirker; Nikolas Kaltsoyannis; Iain May; Sean D. Reilly; Brian L. Scott; Guang Wu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 8557 - 8566
• a: 16.12 ± 0.005 Å
• b: 32.281 ± 0.01 Å
• c: 23.977 ± 0.008 Å
• α: 90°
• β: 105.143 ± 0.004°
• γ: 90°
• Cell volume: 12044 ± 7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0683
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.145
• Weighted residual factors for all reflections included in the refinement: 0.1547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No