Information card for entry 4083047

Structure parameters

• Formula: C87 H125 N5 Th3
• Calculated formula: C87 H125 N5 Th3
• SMILES: [Th]123456789%10%11%12%13%14([N]#C[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)([N]#C[Th]%15%16%17%18%19%20%21%22%23%24%25%26%27%28([CH]%29=[CH]%21[CH]%20=[CH]%19[CH]%18=[CH]%17[CH]%16=[CH]%15%29)[CH]%15=[CH]%22[CH]%23=[CH]%24[CH]%25=[CH]%26[CH]%27=[CH]%28%15)([CH]%15=[CH]7[CH]6=[CH]5[CH]4=[CH]3[CH]2=[CH]1%15)[CH]1=[CH]%14[CH]%13=[CH]%12[CH]%11=[CH]%10[CH]9=[CH]81.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.n1ccccc1
• 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: 12.2097 ± 0.0004 Å
• b: 12.4122 ± 0.0005 Å
• c: 26.791 ± 0.0012 Å
• α: 97.045 ± 0.002°
• β: 92.42 ± 0.003°
• γ: 96.205 ± 0.002°
• Cell volume: 3999.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0555
• Weighted residual factors for all reflections included in the refinement: 0.0594
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No