Information card for entry 4070819

Structure parameters

• Formula: C28 H32 O6
• Calculated formula: C28 H32 O6
• SMILES: [C@@H]1(C#CCCCCC#C[C@@H]1c1cc(c(c(c1)OC)OC)OC)c1cc(c(c(c1)OC)OC)OC.[C@H]1(C#CCCCCC#C[C@H]1c1cc(c(c(c1)OC)OC)OC)c1cc(c(c(c1)OC)OC)OC
• Title of publication: Intramolecular Cyclizations of Co2(CO)6-Complexed Propargyl Radicals: Synthesis ofd,l- andmeso-1,5-Cyclodecadiynes
• Authors of publication: Melikyan, Gagik G.; Wild, Christopher; Toure, Pogban
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 7
• Pages of publication: 1569
• a: 6.9725 ± 0.0013 Å
• b: 9.5826 ± 0.0017 Å
• c: 36.815 ± 0.007 Å
• α: 90°
• β: 91.424 ± 0.008°
• γ: 90°
• Cell volume: 2459 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.247
• Residual factor for significantly intense reflections: 0.087
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.1817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No