Information card for entry 4024215

Structure parameters

• Formula: C40 H42 B N7 P Rh
• Calculated formula: C40 H42 B N7 P Rh
• SMILES: Cc1cc(C)n2[n]1[RhH]1(C#Cc3ccccn3)([n]3c(C)cc(C)n3[BH]2n2c(cc(C)[n]12)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis of 1,1-Disubstituted Alkyl Vinyl Sulfides via Rhodium-Catalyzed Alkyne Hydrothiolation: Scope and Limitations
• Authors of publication: Jun Yang; Anthony Sabarre; Lauren R. Fraser; Brian O. Patrick; Jennifer A. Love
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 182 - 187
• a: 15.851 ± 0.002 Å
• b: 19.184 ± 0.003 Å
• c: 23.951 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7282.8 ± 1.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0581
• Weighted residual factors for all reflections included in the refinement: 0.0657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No