Information card for entry 4126383

Structure parameters

• Common name: mg086_02
• Formula: C66 H80 B2 N8 P2 Th
• Calculated formula: C66 H80 B2 N8 P2 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)(Pc1c(cc(cc1C)C)C)Pc1c(cc(cc1C)C)C)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: 13.3417 ± 0.0004 Å
• b: 32.0611 ± 0.0009 Å
• c: 14.8262 ± 0.0004 Å
• α: 90°
• β: 94.825 ± 0.001°
• γ: 90°
• Cell volume: 6319.4 ± 0.3 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: 0.0309
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0535
• Weighted residual factors for all reflections included in the refinement: 0.0561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No