Information card for entry 4124561

Structure parameters

• Formula: C33 H53 B Cl O3 P2 Rh
• Calculated formula: C33 H53 B Cl O3 P2 Rh
• SMILES: [RhH]12([P](c3cccc4c3[O]2c2c(C4(C)C)cccc2[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)(Cl)B1OC(C)(C)C(O1)(C)C
• 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: 19.018 ± 0.0017 Å
• b: 9.5701 ± 0.0009 Å
• c: 19.2725 ± 0.0018 Å
• α: 90°
• β: 92.9 ± 0.001°
• γ: 90°
• Cell volume: 3503.2 ± 0.6 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: 0.0705
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No