Information card for entry 4101744

Structure parameters

• Formula: C42 H63 Au Cl O3 P
• Calculated formula: C42 H63 Au Cl O3 P
• SMILES: [Au](Cl)[P](Oc1c(cc(cc1)C(C)(C)C)C(C)(C)C)(Oc1c(cc(cc1)C(C)(C)C)C(C)(C)C)Oc1c(cc(cc1)C(C)(C)C)C(C)(C)C
• Title of publication: Gold(I)-Catalyzed Intramolecular [4+2] Cycloadditions of Arylalkynes or 1,3-Enynes with Alkenes: Scope and Mechanism
• Authors of publication: Nieto-Oberhuber, Cristina; Pérez-Galán, Patricia; Herrero-Gómez, Elena; Lauterbach, Thorsten; Rodríguez, Cristina; López, Salomé; Bour, Christophe; Rosellón, Antonio; Cárdenas, Diego J.; Echavarren, Antonio M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Journal issue: 1
• Pages of publication: 269 - 279
• a: 10.5493 ± 0.0004 Å
• b: 23.7803 ± 0.0009 Å
• c: 16.6927 ± 0.0006 Å
• α: 90°
• β: 90.11 ± 0.002°
• γ: 90°
• Cell volume: 4187.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0486
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No