Information card for entry 4063646

Structure parameters

• Formula: C20 H21 Co O5 S
• Calculated formula: C20 H21 Co O5 S
• SMILES: [CH]1(=[C]2([CH]3=[CH](C(=O)OCC)[Co]4567123[cH]1[cH]4[cH]5[cH]6[cH]71)S(=O)(=O)c1ccccc1)C(=O)C
• Title of publication: Addition of Dissimilar Carbenes across an Unsymmetrically Substituted Alkyne: Regio- and Stereoselective Synthesis of Trisubstituted 1,3-Dienes
• Authors of publication: O’Connor, Joseph M.; Chen, Ming-Chou; Holland, Ryan L.; Rheingold, Arnold L.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 3
• Pages of publication: 369
• a: 8.7427 ± 0.0002 Å
• b: 10.9158 ± 0.0002 Å
• c: 10.9738 ± 0.0002 Å
• α: 94.763 ± 0.0011°
• β: 108.957 ± 0.0007°
• γ: 92.8772 ± 0.0002°
• Cell volume: 983.73 ± 0.03 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1324
• 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