Information card for entry 1502302

Structure parameters

• Formula: C57 H54 N O7 P2 Rh
• Calculated formula: C57 H54 N O7 P2 Rh
• SMILES: [Rh]1(Oc2cccc3ccc[n]1c23)([P](c1ccc(cc1)OC)(c1ccc(cc1)OC)c1ccc(cc1)OC)[P](c1ccc(cc1)OC)(c1ccc(cc1)OC)c1ccc(cc1)OC.c1ccccc1
• Title of publication: Rhodium-catalyzed anti-Markovnikov addition of secondary amines to arylacetylenes at room temperature.
• Authors of publication: Sakai, Kazunori; Kochi, Takuya; Kakiuchi, Fumitoshi
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 15
• Pages of publication: 3928 - 3931
• a: 11.3164 ± 0.0005 Å
• b: 12.8458 ± 0.0006 Å
• c: 17.4968 ± 0.0007 Å
• α: 104.458 ± 0.0013°
• β: 99.5137 ± 0.0013°
• γ: 92.1125 ± 0.0014°
• Cell volume: 2420.91 ± 0.18 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0712
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No