Information card for entry 7109461

Structure parameters

• Formula: C44 H57 K O6 Th2
• Calculated formula: C44 H57 K O6 Th2
• SMILES: [Th]123456789%10%11%12%13%14([H][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]%28[CH]%27=[CH]%26[CH]%25=[CH]%24[CH]%23=[CH]%22%15)([CH]%15=[CH]7[CH]6=[CH]5[CH]4=[CH]3[CH]2=[CH]1%15)[CH]1=[CH]8[CH]9=[CH]%10[CH]%11=[CH]%12[CH]%13=[CH]%141.[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6
• 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: 37.0796 ± 0.0018 Å
• b: 9.8234 ± 0.0003 Å
• c: 25.6897 ± 0.0013 Å
• α: 90°
• β: 118.992 ± 0.002°
• γ: 90°
• Cell volume: 8184.8 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0806
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.0527
• Goodness-of-fit parameter for all reflections included in the refinement: 0.889
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No