Information card for entry 4034570

Structure parameters

• Formula: C24 H21 N O6 S
• Calculated formula: C24 H21 N O6 S
• SMILES: S(=O)(=O)([C@@H]1[C@@H]2C(=C([C@H]1[C@@H]1[C@H]2C(=O)NC1=O)c1ccccc1)C(=O)OCC)c1ccccc1.S(=O)(=O)([C@H]1[C@H]2C(=C([C@@H]1[C@H]1[C@@H]2C(=O)NC1=O)c1ccccc1)C(=O)OCC)c1ccccc1
• Title of publication: Acid-Induced Liberation of Polysubstituted Cyclopentadiene Ligands from Cyclopentadienyl Cobalt: A [2 + 2 + 1] Cycloaddition Route toward 1,2,4-Trisubstituted Cyclopentadienes.
• Authors of publication: Qin, Pengjin; Holland, Ryan L.; Bunker, Kevin D.; O'Connor, Joseph M; Baldridge, Kim K.; Rheingold, Arnold L.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 21
• Pages of publication: 13992 - 14004
• a: 7.5692 ± 0.0002 Å
• b: 11.1619 ± 0.0003 Å
• c: 13.8735 ± 0.0004 Å
• α: 69.526 ± 0.001°
• β: 76.891 ± 0.001°
• γ: 78.419 ± 0.001°
• Cell volume: 1059.96 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0488
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No