Information card for entry 4126060

Structure parameters

• Formula: C43 H38 B Fe N6 P2 Rh
• Calculated formula: C43 H38 B Fe N6 P2 Rh
• SMILES: [Rh]12([P]([c]34[Fe]56789%10%11([cH]3[cH]5[cH]6[cH]47)[cH]3[cH]8[cH]9[cH]%10[c]%113[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[n]1n(ccc1)[BH](n1[n]2ccc1)n1nccc1
• Title of publication: Rh-Catalyzed Anti-Markovnikov Hydrocyanation of Terminal Alkynes.
• Authors of publication: Ye, Fei; Chen, Junting; Ritter, Tobias
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 21
• Pages of publication: 7184 - 7187
• a: 12.3134 ± 0.0017 Å
• b: 15.661 ± 0.002 Å
• c: 20.705 ± 0.003 Å
• α: 90°
• β: 107.129 ± 0.003°
• γ: 90°
• Cell volume: 3815.7 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0473
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No