Information card for entry 4119950

Structure parameters

• Formula: C31 H45 Co O6 S Si
• Calculated formula: C31 H45 Co O6 S Si
• SMILES: [Co]1234567([C](S(=O)(=O)c8ccc(cc8)C)([C]2([Si](C(C)C)(C(C)C)C(C)C)=[CH]1C(=O)OCC)=[CH]6C(=O)OCC)[cH]1[cH]4[cH]7[cH]3[cH]51
• Title of publication: Chemistry at the Alkyne-Carbene Intersection: A Metallacyclobutene-η3-Vinylcarbene Equilibration
• Authors of publication: Joseph M. O'Connor; Kim K. Baldridge; Carmen L. Vélez; Arnold L. Rheingold; Curtis E. Moore
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 8826 - 8829
• a: 12.3188 ± 0.0008 Å
• b: 26.3035 ± 0.0016 Å
• c: 39.777 ± 0.003 Å
• α: 98.976 ± 0.005°
• β: 98.632 ± 0.005°
• γ: 90.103 ± 0.005°
• Cell volume: 12582.6 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.2403
• Residual factor for significantly intense reflections: 0.1594
• Weighted residual factors for significantly intense reflections: 0.3616
• Weighted residual factors for all reflections included in the refinement: 0.4205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.241
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No