Information card for entry 4119949

Structure parameters

• Formula: C32 H44 Co2 O4 S Si
• Calculated formula: C32 H44 Co2 O4 S Si
• SMILES: [Co]1234567([Co]89%10%11%12([O]=C(OCC)[CH]3=[C]2([Si](C(C)C)(C(C)C)C(C)C)C18S(=O)(=O)c1ccc(cc1)C)[cH]1[cH]9[cH]%10[cH]%11[cH]%121)[cH]1[cH]7[cH]6[cH]5[cH]41
• 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: 12.2488 ± 0.0008 Å
• b: 17.4041 ± 0.0013 Å
• c: 14.7075 ± 0.0011 Å
• α: 90°
• β: 98.015 ± 0.004°
• γ: 90°
• Cell volume: 3104.7 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No