Information card for entry 1519392

Structure parameters

• Formula: C36 H82 Cl2 N3 Na O4.5 Si6 Th
• Calculated formula: C36 H90 Cl2 N3 Na O4.5 Si6 Th
• SMILES: C[Si](C)(C)N([Si](C)(C)C)[Th](Cl)(Cl)(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C.C1CCC[O]1[Na]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.C[Si](C)(C)N([Si](C)(C)C)[Th](Cl)(N([Si](C)(C)C)[Si](C)(C)C)(N([Si](C)(C)C)[Si](C)(C)C)[Cl][Na]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• Title of publication: Thorium‒ligand multiple bonds via reductive deprotection of a trityl group
• Authors of publication: Smiles, Danil E.; Wu, Guang; Kaltsoyannis, Nikolas; Hayton, Trevor W.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 7
• Pages of publication: 3891
• a: 18.404 ± 0.004 Å
• b: 18.404 ± 0.004 Å
• c: 29.626 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8690 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No