Information card for entry 4119947

Structure parameters

• Common name: CLV30_4
• Formula: C45 H54 Co O4 P S Si
• Calculated formula: C45 H54 Co O4 P S Si
• SMILES: C1(=C(C(C(=O)OCC)[Co]23451([cH]1[cH]5[cH]4[cH]3[cH]21)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[Si](C(C)C)(C(C)C)C(C)C)S(=O)(=O)c1ccc(cc1)C
• 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: 11.88 ± 0.009 Å
• b: 14.995 ± 0.012 Å
• c: 15.155 ± 0.012 Å
• α: 62.211 ± 0.01°
• β: 83.252 ± 0.011°
• γ: 85.344 ± 0.01°
• Cell volume: 2371 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 373 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1425
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No