Information card for entry 4126385

Structure parameters

• Common name: mg080
• Formula: C71 H82 B2 N8 Th
• Calculated formula: C71 H82 B2 N8 Th
• SMILES: C12N(C=CN1[BH2]N1C(N(C=C1)c1c(cc(cc1C)C)C)=[Th]1=2(=C2N(C=CN2[BH2]N2C=1N(C=C2)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(C#Cc1ccc(cc1)C)C#Cc1ccc(cc1)C)c1c(cc(cc1C)C)C.CCCCC
• 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: 11.7452 ± 0.0004 Å
• b: 24.2338 ± 0.0008 Å
• c: 23.341 ± 0.0008 Å
• α: 90°
• β: 95.961 ± 0.002°
• γ: 90°
• Cell volume: 6607.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0643
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No