Information card for entry 4083048

Structure parameters

• Formula: C49 H68 N2 Th2
• Calculated formula: C49 H68 N2 Th2
• SMILES: [Th]123456789%10%11%12%13%14(C#[N][Th]%15%16%17%18%19%20%21%22%23%24%25%26%27%28([CH]%29=[CH]%15[CH]%16=[CH]%17[CH]%18=[CH]%19[CH]%20=[CH]%21%29)[CH]%15=[CH]%22[CH]%23=[CH]%24[CH]%25=[CH]%26[CH]%27=[CH]%28%15)([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.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Structural Diversity in Cyanido Thorocene Complexes
• Authors of publication: Hervé, Alexandre; Thuéry, Pierre; Ephritikhine, Michel; Berthet, Jean-Claude
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 8
• Pages of publication: 2088
• a: 12.5929 ± 0.0005 Å
• b: 23.6561 ± 0.0006 Å
• c: 14.5519 ± 0.0005 Å
• α: 90°
• β: 90.321 ± 0.002°
• γ: 90°
• Cell volume: 4334.9 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0479
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0531
• Weighted residual factors for all reflections included in the refinement: 0.0566
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No