Information card for entry 4087648

Structure parameters

• Formula: C60 H82 N2 Se2 Th2
• Calculated formula: C60 H82 N2 Se2 Th2
• SMILES: [c]12([c]3([cH]4[c]5(C(C)(C)C)[cH]2[Th]21345([Se]c1ccccc1)N(c1ccc(cc1)C)[Th]1345([c]6([c]3([cH]4[c]5([cH]16)C(C)(C)C)C(C)(C)C)C(C)(C)C)(N2c1ccc(cc1)C)[Se]c1ccccc1)C(C)(C)C)C(C)(C)C
• Title of publication: Small Molecule Activation Mediated by a Thorium Terminal Imido Metallocene
• Authors of publication: Zhou, Enwei; Ren, Wenshan; Hou, Guohua; Zi, Guofu; Fang, De-Cai; Walter, Marc D.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 14
• Pages of publication: 3637
• a: 10.43 ± 0.003 Å
• b: 11.928 ± 0.004 Å
• c: 12.973 ± 0.004 Å
• α: 69.921 ± 0.005°
• β: 86.661 ± 0.006°
• γ: 66.213 ± 0.005°
• Cell volume: 1381 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No