Information card for entry 7034547

Structure parameters

• Formula: C67 H70 N2 Th
• Calculated formula: C67 H70 N2 Th
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Th]16789%102345([c]2([c]8([c]7([c]6([c]12C)C)C)C)C)C(=C(C(=C(c1ccccc1)N%10[N]9=C1c2ccccc2c2ccccc12)c1ccccc1)c1ccccc1)c1ccccc1)C)C)C)C.C1CCCCC1
• Title of publication: A thorium metallacyclopentadiene complex: a combined experimental and computational study.
• Authors of publication: Fang, Bo; Hou, Guohua; Zi, Guofu; Fang, De-Cai; Walter, Marc D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 17
• Pages of publication: 7927 - 7934
• a: 11.359 ± 0.003 Å
• b: 11.964 ± 0.003 Å
• c: 20.965 ± 0.005 Å
• α: 102.212 ± 0.003°
• β: 100.717 ± 0.004°
• γ: 91.28 ± 0.004°
• Cell volume: 2730.4 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0362
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No