Information card for entry 4026656

Structure parameters

• Formula: C103.5 H87 Cl9 O10.5
• Calculated formula: C103.5 H87 Cl9 O10.5
• SMILES: O(CC)CC.O(CC)CC.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.O1c2cccc(C34C#Cc5ccc(cc5)C#CC(c5cc(OCc6ccc(C(=O)c7ccc(COc8cccc3c8)cc7)cc6)ccc5)(c3cccc(OCc5ccc(cc5)C(=O)c5ccc(cc5)COc5cccc4c5)c3)c3cccc(OCc4ccc(C(=O)c5ccc(C1)cc5)cc4)c3)c2
• Title of publication: Synthesis of Bridged Molecular Gyroscopes with Closed Topologies: Triple One-Pot Macrocyclization
• Authors of publication: Patrick Commins; Jose E. Nuñez; Miguel A. Garcia-Garibay
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 8355 - 8363
• a: 17.069 ± 0.003 Å
• b: 17.705 ± 0.003 Å
• c: 18.548 ± 0.005 Å
• α: 96.854 ± 0.003°
• β: 103.899 ± 0.003°
• γ: 117.17 ± 0.002°
• Cell volume: 4667.5 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1061
• Residual factor for significantly intense reflections: 0.0828
• Weighted residual factors for significantly intense reflections: 0.2385
• Weighted residual factors for all reflections included in the refinement: 0.2577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No