Information card for entry 7109459

Structure parameters

• Formula: C28 H40 N3 Na O6 Th
• Calculated formula: C28 H40 N3 Na O6 Th
• SMILES: [Th]123456789%10%11%12%13%14(N=N#[N][Na]%15%16%17%18%19[O]%20CC[O]%15CC[O]%16CC[O]%17CC[O]%18CC[O]%19CC%20)([CH]%15=[CH]1[CH]2=[CH]3[CH]4=[CH]5[CH]6=[CH]7%15)[CH]1=[CH]8[CH]9=[CH]%10[CH]%11=[CH]%12[CH]%13=[CH]%141
• Title of publication: Bent thorocene complexes with the cyanide, azide and hydride ligands
• Authors of publication: Alexandre Herve; Nicolas Garin; Pierre Thuery; Michel Ephritikhine; Jean-Claude Berthet
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 6304
• a: 12.7844 ± 0.0004 Å
• b: 19.3693 ± 0.0006 Å
• c: 13.0254 ± 0.0004 Å
• α: 90°
• β: 115.214 ± 0.002°
• γ: 90°
• Cell volume: 2918.11 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No