Information card for entry 7032886

Structure parameters

• Formula: C48 H50 B2 O2 Th
• Calculated formula: C48 H58 B2 O2 Th
• SMILES: c1(c(c2c(cc(cc2C)C)C)cccc1c1c(C)cc(C)cc1C)O[Th]12([H][BH2][H]1)([H][BH2][H]2)Oc1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Arene-ligated heteroleptic terphenolate complexes of thorium.
• Authors of publication: McKinven, Jamie; Nichol, Gary S.; Arnold, Polly L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 46
• Pages of publication: 17416 - 17421
• a: 22.1631 ± 0.0018 Å
• b: 21.5236 ± 0.0013 Å
• c: 10.9028 ± 0.0008 Å
• α: 90°
• β: 122.674 ± 0.011°
• γ: 90°
• Cell volume: 4377.9 ± 0.8 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• 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: 0.1283
• Residual factor for significantly intense reflections: 0.0919
• Weighted residual factors for significantly intense reflections: 0.1834
• Weighted residual factors for all reflections included in the refinement: 0.195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.234
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No