Information card for entry 7034549

Structure parameters

• Formula: C62 H64 N6 Th
• Calculated formula: C62 H64 N6 Th
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Th]16789%10%112345([c]2([c]1([c]6([c]7([c]82C)C)C)C)C)[N](c1ccc(cc1)C)=NN9C(=C(C(=C(c1ccccc1)N%11N=[N]%10c1ccc(cc1)C)c1ccccc1)c1ccccc1)c1ccccc1)C)C)C)C
• 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: 48.165 ± 0.01 Å
• b: 10.309 ± 0.002 Å
• c: 26.366 ± 0.006 Å
• α: 90°
• β: 118.008 ± 0.006°
• γ: 90°
• Cell volume: 11558 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0529
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No