Information card for entry 4087262

Structure parameters

• Formula: C37 H70 N3 P Si6 Th
• Calculated formula: C37 H70 N3 P Si6 Th
• SMILES: [Th](N([Si](C)(C)C)[Si](C)(C)C)(N([Si](C)(C)C)[Si](C)(C)C)(N([Si](C)(C)C)[Si](C)(C)C)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis, Thermochemistry, Bonding, and 13C NMR Chemical Shift Analysis of a Phosphorano-Stabilized Carbene of Thorium
• Authors of publication: Smiles, Danil E.; Wu, Guang; Hrobárik, Peter; Hayton, Trevor W.
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 23
• Pages of publication: 4519
• a: 10.7597 ± 0.0019 Å
• b: 11.701 ± 0.002 Å
• c: 19.5 ± 0.004 Å
• α: 83.274 ± 0.002°
• β: 89.827 ± 0.003°
• γ: 83.061 ± 0.002°
• Cell volume: 2420.1 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0226
• Residual factor for significantly intense reflections: 0.0203
• Weighted residual factors for significantly intense reflections: 0.0481
• Weighted residual factors for all reflections included in the refinement: 0.0491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No