Information card for entry 4119948

Structure parameters

• Formula: C38 H40 Co O4 P S Si
• Calculated formula: C38 H40 Co O4 P S Si
• SMILES: C1(=C(C(C(=O)OCC)[Co]23451([cH]1[cH]2[cH]3[cH]4[cH]51)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[Si](C)(C)C)S(=O)(=O)c1ccccc1
• 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: 9.847 ± 0.003 Å
• b: 18.614 ± 0.005 Å
• c: 18.744 ± 0.005 Å
• α: 90°
• β: 100.763 ± 0.005°
• γ: 90°
• Cell volume: 3375.2 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No