Information card for entry 4126387

Structure parameters

• Common name: mg092
• Formula: C60 H65 B2 N8 P Th
• Calculated formula: C60 H65 B2 N8 P Th
• SMILES: C12N(C=CN1[BH2]N1C(N(C=C1)c1c(cc(cc1C)C)C)=[Th]13=2(=C2N(C=CN2[BH2]N2C=3N(C=C2)c2c(cc(cc2C)C)C1)c1c(cc(cc1C)C)C)P(c1ccccc1)c1ccccc1)c1c(cc(cc1C)C)C
• Title of publication: Thorium Metallacycle Facilitates Catalytic Alkyne Hydrophosphination.
• Authors of publication: Garner, Mary E.; Parker, Bernard F.; Hohloch, Stephan; Bergman, Robert G.; Arnold, John
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 13.6367 ± 0.0014 Å
• b: 18.701 ± 0.0019 Å
• c: 21.446 ± 0.002 Å
• α: 90°
• β: 102.005 ± 0.004°
• γ: 90°
• Cell volume: 5349.5 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0596
• Weighted residual factors for all reflections included in the refinement: 0.0632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No