Information card for entry 7109460

Structure parameters

• Formula: C52 H73 Na O8 Th2
• Calculated formula: C52 H73 Na O8 Th2
• SMILES: [CH]12=[CH]3[Th]456789%10%11%12%13%14%151([H][Th]1%16%17%18%19%20%21%22%23%24%25%26%27%28([CH]%29=[CH]1[CH]%26=[CH]%25[CH]%16=[CH]%27[CH]%17=[CH]%18%29)[CH]1=[CH]%24[CH]%23=[CH]%22[CH]%28=[CH]%21[CH]%20=[CH]%191)([CH]1=[CH]4[CH]5=[CH]%14[CH]6=[CH]7[CH]%13=[CH]%121)[CH](=[CH]28)[CH]%11=[CH]%10[CH]%15=[CH]39.[Na]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)([O]1CCCC1)O1CCCC1
• 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: 15.2646 ± 0.0003 Å
• b: 15.2646 ± 0.0003 Å
• c: 22.1864 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5169.6 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.0613
• 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