Information card for entry 4083050

Structure parameters

• Formula: C50 H88 N4 Th
• Calculated formula: C50 H88 N4 Th
• SMILES: [Th]123456789%10%11%12%13%14(C#N)(C#N)([CH]%15=[CH]1[CH]2=[CH]3[CH]4=[CH]5[CH]6=[CH]7%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)(C[CH2][CH4][CH3])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: 19.8674 ± 0.0012 Å
• b: 24.7578 ± 0.0015 Å
• c: 20.4621 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10064.8 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1363
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No