Information card for entry 4124558

Structure parameters

• Formula: C40 H57 B N O3 P2 Rh
• Calculated formula: C40 H57 B N O3 P2 Rh
• SMILES: [Rh]12([P](c3c4c(C(c5c(c([P]1(C(C)C)C(C)C)ccc5)[O]24)(C)C)ccc3)(C(C)C)C(C)C)C(=N\B1OC(C)(C)C(C)(O1)C)/c1ccccc1
• Title of publication: Conclusive Evidence on the Mechanism of the Rhodium-Mediated Decyanative Borylation.
• Authors of publication: Esteruelas, Miguel A.; Oliván, Montserrat; Vélez, Andrea
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 38
• Pages of publication: 12321 - 12329
• a: 15.5616 ± 0.0017 Å
• b: 27.648 ± 0.003 Å
• c: 18.575 ± 0.002 Å
• α: 90°
• β: 101.299 ± 0.002°
• γ: 90°
• Cell volume: 7836.9 ± 1.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1424
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No